发表机构
BITA (Inova Simples)（BITA（Inova Simples））
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
针对未合成的111型铁磷化物NaFeP，利用物理评判器预测其s±能隙，并通过磷高度规则判定其近节点内空穴片，提出可验证的配对预测。
AI 中文摘要
本文是arXiv:2609.10614的姊妹篇，后者构建了一个物理评判器，可根据超导体候选材料的结构对其能隙对称性进行分类，并表明在铁基（wire）家族中的生成过程重新发现了已知的经典结果。在此，我们将该评判器端到端地应用于唯一通过其自身筛选的单一化合物。在BaFe$_2$As$_2$电子窗口内、Materials Project中缺失的58种铁磷化物组分中，经过零成本的文献与稳定性筛选，最终留下一种既无块体合成、也无能带结构、磁性或配对计算的化合物：NaFeP（111型，P4/nmm空间群，Fe$^{2+}$ d$^6$，无砷）。该评判器经过显式Stoner门和框架无关对称性读取器的改进，返回了顺磁DFT基态和s$/pm$能隙：在Gamma点的空穴柱与区角电子片之间，在嵌套矢量(1/2,1/2,1/2)处，在所有尝试的基组和晶胞中均出现清晰的符号反转。能隙是否无节点正是检验该仪器之处。磷的高度（1.16 Å）低于区分有节点与无节点磷属化物的经验阈值约1.33 Å，因此结构规则判定NaFeP为有节点。仅基于金属基组的密封裁决为无节点；通过相同门控的d+p基组将内空穴柱置于节点阈值处（min|g|/max|g| = 0.07-0.10），而对磷高度的扫描在单一化合物内重现了高度规则的要素：出现第三个空穴口袋，嵌套矢量切换至(1/2,1/2,0)，单调趋近Stoner不稳定性，以及超过1.33 Å时s$/pm$与d通道的近简并。我们坚持的预测是d+p解读：一种具有近节点内空穴片的s$/pm$超导体，位于规则的LiFeP一侧，基组间的分歧被报告而非通过选择解决。未断言任何Tc；区分性测量（有节点或无节点）已提前说明。
英文摘要
Companion to arXiv:2609.10614, which built a physics judge that classifies the gap symmetry of a superconductor candidate from its structure and showed that generation in the wire families re-finds the known canon. Here the judge is applied end to end to the single compound that survived its own screen. From 58 iron-pnictide compositions in the electronic window of BaFe$_2$As$_2$ absent from the Materials Project, a zero-cost literature-and-stability screen leaves one with no bulk synthesis and no band-structure, magnetic or pairing calculation: NaFeP (111-type, P4/nmm, Fe$^{2+}$ d$^6$, arsenic-free). The judge, refined with an explicit Stoner gate and a frame-independent symmetry reader, returns a paramagnetic DFT ground state and an s$\pm$ gap: a clean sign reversal between the hole cylinders at Gamma and the electron sheets at the zone corner, at nesting vector (1/2,1/2,1/2), in every basis and cell tried. Whether the gap is nodeless is where the instrument is tested. The phosphorus height (1.16 Å) lies below the empirical threshold of about 1.33 Åseparating nodal from nodeless pnictides, so the structural rule calls NaFeP nodal. The sealed verdict on a metal-only basis said nodeless; a d+p basis that passes the same gates puts the inner hole cylinder at the node threshold (min|g|/max|g| = 0.07-0.10), and a scan of the phosphorus height reproduces, inside one compound, the ingredients of the height rule: a third hole pocket, a switch of the nesting vector to (1/2,1/2,0), a monotonic approach to the Stoner instability, and near-degeneracy of s$\pm$ and d channels beyond 1.33 Å. The prediction we stand behind is the d+p reading: an s$\pm$ superconductor with a near-nodal inner hole sheet, on the LiFeP side of the rule, with the disagreement between bases reported, not resolved by choice. No Tc is asserted; the discriminating measurement, nodal or nodeless, is stated in advance.
Comments22 pages, 11 figures. Companion to arXiv:2609.10614. The sealed gap-symmetry verdict (gap_nafep_0914.json) and the 58-composition screening list are provided as ancillary files
