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Pr4BiHS2

Alexandria ALEX

Alex-ID: agm007489356 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pr4BiHS2
Alex-ID
agm007489356
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
408.86
ų
晶胞参数 a
7.2100
Å
晶胞参数 b
7.2100
Å
晶胞参数 c
13.9689
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.73
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4BiHS2
Pr
8.00 · 50.0%
Bi
2.00 · 12.5%
H
2.00 · 12.5%
S
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-1.5679
eV/atom
校正后总能量
-94.1083
eV
原始总能量
-91.4545
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0251
eV
费米能级态密度
7.2908
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_340_spg63

分解产物

Pr2H2S PrS PrBi Pr5Bi3

计算时间

2024-05-09 22:21:15.647403

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: agm007489356).

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 agm007489356
data_agm007489356
_cell_length_a     7.20998
_cell_length_b     7.20998
_cell_length_c     13.96889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.73359
_cell_volume       408.85603
_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
  Pr1 Pr 0.73719 0.26281 0.11369 1.00000
  Pr2 Pr 0.26281 0.73719 0.61369 1.00000
  Pr3 Pr 0.26281 0.73719 0.88631 1.00000
  Pr4 Pr 0.73719 0.26281 0.38631 1.00000
  Pr5 Pr 0.00000 0.00000 0.50000 1.00000
  Pr6 Pr 0.00000 0.00000 0.00000 1.00000
  Pr7 Pr 0.56664 0.43336 0.75000 1.00000
  Pr8 Pr 0.43336 0.56664 0.25000 1.00000
  Bi1 Bi 0.89129 0.10871 0.75000 1.00000
  Bi2 Bi 0.10871 0.89129 0.25000 1.00000
  H1 H 0.15886 0.84114 0.75000 1.00000
  H2 H 0.84114 0.15886 0.25000 1.00000
  S1 S 0.63149 0.36851 0.56035 1.00000
  S2 S 0.36851 0.63149 0.06035 1.00000
  S3 S 0.36851 0.63149 0.43965 1.00000
  S4 S 0.63149 0.36851 0.93965 1.00000
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