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Pm4Sb2AsS

Alexandria ALEX

Alex-ID: agm004828131 · 空间群: P2/m (#10)

基础信息

化学式
Pm4Sb2AsS
Alex-ID
agm004828131
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
228.13
ų
晶胞参数 a
4.3151
Å
晶胞参数 b
7.5098
Å
晶胞参数 c
7.4602
Å
α 角
70.67
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Sb2AsS
Pm
4.00 · 50.0%
Sb
2.00 · 25.0%
As
1.00 · 12.5%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0286
eV/atom
形成能
-1.5538
eV/atom
校正后总能量
-48.4548
eV
原始总能量
-47.7913
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
1.5791
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

Pm3AsS2 Pm3As2S PmSb

计算时间

2023-01-31 05:18:27.091745

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: agm004828131).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004828131
data_agm004828131
_cell_length_a     4.31512
_cell_length_b     7.50982
_cell_length_c     7.46021
_cell_angle_alpha  70.66996
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       228.12579
_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 0.00000 0.73247 0.75592 1.00000
  Pm2 Pm 1.00000 0.26753 0.24408 1.00000
  Pm3 Pm 0.50000 0.73277 0.25532 1.00000
  Pm4 Pm 0.50000 0.26723 0.74468 1.00000
  Sb1 Sb 0.00000 0.00000 1.00000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.49999 0.50000 1.00000
  S1 S 0.50000 0.50000 1.00000 1.00000
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