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Pm2BS5

Alexandria ALEX

Alex-ID: agm003470141 · 空间群: Cm (#8)

基础信息

化学式
Pm2BS5
Alex-ID
agm003470141
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
165.14
ų
晶胞参数 a
6.5322
Å
晶胞参数 b
6.5420
Å
晶胞参数 c
6.0314
Å
α 角
117.73
°
β 角
127.25
°
γ 角
90.67
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2BS5
Pm
2.00 · 25.0%
B
1.00 · 12.5%
S
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.1728
eV/atom
形成能
-1.6871
eV/atom
校正后总能量
-50.3127
eV
原始总能量
-46.9954
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
0.5581
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_193_spg107

分解产物

Pm2S3 BS2

计算时间

2022-03-23 12:45:41.458392

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: agm003470141).

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 agm003470141
data_agm003470141
_cell_length_a     6.53221
_cell_length_b     6.54204
_cell_length_c     6.03140
_cell_angle_alpha  117.72612
_cell_angle_beta   127.24577
_cell_angle_gamma  90.67221
_cell_volume       165.13701
_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
  Pm1 Pm 0.24146 0.72648 0.51034 1.00000
  Pm2 Pm 0.78408 0.26887 0.51034 1.00000
  B1 B 0.90435 0.01590 0.91993 1.00000
  S1 S 0.66251 0.19917 0.86199 1.00000
  S2 S 0.23773 0.26298 0.12971 1.00000
  S3 S 0.86644 0.89215 0.12947 1.00000
  S4 S 0.29254 0.69743 0.99070 1.00000
  S5 S 0.78791 0.71401 0.50153 1.00000
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