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Ac4P2SeS

Alexandria ALEX

Alex-ID: agm040632889 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ac4P2SeS
Alex-ID
agm040632889
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
489.29
ų
晶胞参数 a
8.8448
Å
晶胞参数 b
8.8448
Å
晶胞参数 c
8.8448
Å
α 角
120.18
°
β 角
119.81
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4P2SeS
Ac
8.00 · 50.0%
P
4.00 · 25.0%
Se
2.00 · 12.5%
S
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-1.8530
eV/atom
校正后总能量
-99.3913
eV
原始总能量
-98.0643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.6188
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ac2PSe Ac2PS

计算时间

2025-04-01 15:16:27

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: agm040632889).

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 agm040632889
data_agm040632889
_cell_length_a     8.84476
_cell_length_b     8.84476
_cell_length_c     8.84476
_cell_angle_alpha  120.17922
_cell_angle_beta   119.81204
_cell_angle_gamma  90.00787
_cell_volume       489.28992
_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
  Ac1 Ac 0.25539 0.26045 0.50505 1.00000
  Ac2 Ac 0.25539 0.75034 0.99495 1.00000
  Ac3 Ac 0.74461 0.24966 0.00505 1.00000
  Ac4 Ac 0.74461 0.73955 0.49495 1.00000
  Ac5 Ac 0.25854 0.74754 0.51100 1.00000
  Ac6 Ac 0.73654 0.74754 0.98900 1.00000
  Ac7 Ac 0.26346 0.25246 0.01100 1.00000
  Ac8 Ac 0.74146 0.25246 0.48900 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.50000 0.00000 0.00000 1.00000
  P4 P 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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