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CaPmAlS4

Alexandria ALEX

Alex-ID: agm005063243 · 空间群: Imma (#74)

基础信息

化学式
CaPmAlS4
Alex-ID
agm005063243
元素数
4
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
340.17
ų
晶胞参数 a
7.7375
Å
晶胞参数 b
7.8360
Å
晶胞参数 c
7.8360
Å
α 角
60.85
°
β 角
60.42
°
γ 角
60.42
°

组成

元素组成(原子分数)
组成信息
化学式
CaPmAlS4
Ca
2.00 · 14.3%
Pm
2.00 · 14.3%
Al
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1242
eV/atom
形成能
-2.0152
eV/atom
校正后总能量
-82.2285
eV
原始总能量
-76.9208
eV

电子结构

间接带隙
0.6641
eV
直接带隙
0.6641
eV
费米能级态密度
-0.1040
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_9_spg74

分解产物

Pm3AlS6 CaS Ca(AlS2)2

计算时间

2022-07-15 07:27:40.332776

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: agm005063243).

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 agm005063243
data_agm005063243
_cell_length_a     7.73745
_cell_length_b     7.83600
_cell_length_c     7.83600
_cell_angle_alpha  60.84550
_cell_angle_beta   60.41514
_cell_angle_gamma  60.41514
_cell_volume       340.17441
_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
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.63161 0.61839 0.11839 1.00000
  Al2 Al 0.36839 0.38161 0.88161 1.00000
  S1 S 0.74674 0.74378 0.76274 1.00000
  S2 S 0.25326 0.73726 0.75622 1.00000
  S3 S 0.74674 0.26274 0.24378 1.00000
  S4 S 0.25326 0.25622 0.23726 1.00000
  S5 S 0.26338 0.74512 0.24512 1.00000
  S6 S 0.74638 0.74512 0.24512 1.00000
  S7 S 0.25362 0.25488 0.75488 1.00000
  S8 S 0.73662 0.25488 0.75488 1.00000
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