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Pa2NiS4

Alexandria ALEX

Alex-ID: agm040708973 · 空间群: Fdd2 (#43)

基础信息

化学式
Pa2NiS4
Alex-ID
agm040708973
元素数
3
位点数
14
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
309.55
ų
晶胞参数 a
7.6218
Å
晶胞参数 b
7.6218
Å
晶胞参数 c
7.1597
Å
α 角
71.71
°
β 角
108.29
°
γ 角
65.79
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2NiS4
Pa
4.00 · 28.6%
Ni
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0808
eV/atom
形成能
-1.7202
eV/atom
校正后总能量
-106.6644
eV
原始总能量
-101.3567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
15.1789
总磁矩
4.1125
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Pa6Ni3S14 PaNi5 Pa2S3

计算时间

2025-01-29 14:37:13

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040708973).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm040708973
data_agm040708973
_cell_length_a     7.62183
_cell_length_b     7.62183
_cell_length_c     7.15972
_cell_angle_alpha  71.70613
_cell_angle_beta   108.29387
_cell_angle_gamma  65.78594
_cell_volume       309.55064
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pa1 Pa 0.05024 0.14329 0.42388 1.00000
  Pa2 Pa 0.37642 0.31701 0.07656 1.00000
  Pa3 Pa 0.68299 0.62358 0.57656 1.00000
  Pa4 Pa 0.85671 0.94976 0.92388 1.00000
  Ni1 Ni 0.77566 0.97459 0.50006 1.00000
  Ni2 Ni 0.02541 0.22434 0.00006 1.00000
  S1 S 0.14269 0.77458 0.77350 1.00000
  S2 S 0.98877 0.50511 0.08956 1.00000
  S3 S 0.70198 0.88073 0.22684 1.00000
  S4 S 0.65528 0.35056 0.91050 1.00000
  S5 S 0.64944 0.34472 0.41050 1.00000
  S6 S 0.11927 0.29802 0.72684 1.00000
  S7 S 0.22542 0.85731 0.27350 1.00000
  S8 S 0.49489 0.01123 0.58956 1.00000
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