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BaPaS3Cl

Alexandria ALEX

Alex-ID: agm005028892 · 空间群: Cmcm (#63)

基础信息

化学式
BaPaS3Cl
Alex-ID
agm005028892
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
407.45
ų
晶胞参数 a
7.8227
Å
晶胞参数 b
4.2933
Å
晶胞参数 c
14.6596
Å
α 角
81.58
°
β 角
85.40
°
γ 角
56.78
°

组成

元素组成(原子分数)
组成信息
化学式
BaPaS3Cl
Ba
2.00 · 16.7%
Pa
2.00 · 16.7%
S
6.00 · 50.0%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1577
eV/atom
形成能
-2.2065
eV/atom
校正后总能量
-76.5934
eV
原始总能量
-72.6126
eV

电子结构

间接带隙
1.2982
eV
直接带隙
1.3672
eV
费米能级态密度
-0.0005
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_796_spg63

分解产物

Ba(PaS3)2 BaCl2

计算时间

2022-07-26 15:55:04.354360

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: agm005028892).

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 agm005028892
data_agm005028892
_cell_length_a     7.82273
_cell_length_b     4.29334
_cell_length_c     14.65956
_cell_angle_alpha  81.57963
_cell_angle_beta   85.39858
_cell_angle_gamma  56.78066
_cell_volume       407.45019
_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
  Ba1 Ba 0.25000 0.30613 0.38774 1.00000
  Ba2 Ba 0.75000 0.69387 0.61226 1.00000
  Pa1 Pa 0.75000 0.03382 0.93236 1.00000
  Pa2 Pa 0.25000 0.96618 0.06764 1.00000
  S1 S 0.49885 0.79398 0.91402 1.00000
  S2 S 0.00115 0.29200 0.91402 1.00000
  S3 S 0.75000 0.12271 0.75458 1.00000
  S4 S 0.50115 0.20602 0.08598 1.00000
  S5 S 0.99885 0.70800 0.08598 1.00000
  S6 S 0.25000 0.87729 0.24542 1.00000
  Cl1 Cl 0.25000 0.72400 0.55200 1.00000
  Cl2 Cl 0.75000 0.27600 0.44800 1.00000
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