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Pa(S4Br)2

Alexandria ALEX

Alex-ID: agm005918436 · 空间群: P-1 (#2)

基础信息

化学式
Pa(S4Br)2
Alex-ID
agm005918436
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
338.00
ų
晶胞参数 a
5.6197
Å
晶胞参数 b
7.3020
Å
晶胞参数 c
10.2737
Å
α 角
69.76
°
β 角
105.11
°
γ 角
120.78
°

组成

元素组成(原子分数)
组成信息
化学式
Pa(S4Br)2
Pa
1.00 · 9.1%
S
8.00 · 72.7%
Br
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1815
eV/atom
形成能
-0.8380
eV/atom
校正后总能量
-55.0824
eV
原始总能量
-49.7747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.3360
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_2173_spg2

分解产物

PaS4 PaBr5 PaS18

计算时间

2023-10-20 13:11:24

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: agm005918436).

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 agm005918436
data_agm005918436
_cell_length_a     5.61966
_cell_length_b     7.30198
_cell_length_c     10.27367
_cell_angle_alpha  69.75786
_cell_angle_beta   105.11117
_cell_angle_gamma  120.77702
_cell_volume       337.99841
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.98814 0.78329 0.28273 1.00000
  S2 S 0.01006 0.06903 0.26937 1.00000
  S3 S 0.01186 0.21671 0.71727 1.00000
  S4 S 0.29753 0.45373 0.96882 1.00000
  S5 S 0.98994 0.93097 0.73063 1.00000
  S6 S 0.57330 0.08729 0.90207 1.00000
  S7 S 0.42670 0.91271 0.09793 1.00000
  S8 S 0.70247 0.54627 0.03118 1.00000
  Br1 Br 0.43668 0.30133 0.36227 1.00000
  Br2 Br 0.56332 0.69867 0.63773 1.00000
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