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Ca8As3PCl4

Alexandria ALEX

Alex-ID: agm044798224 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ca8As3PCl4
Alex-ID
agm044798224
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
429.76
ų
晶胞参数 a
8.4196
Å
晶胞参数 b
8.4196
Å
晶胞参数 c
8.4196
Å
α 角
60.81
°
β 角
60.81
°
γ 角
60.81
°

组成

元素组成（原子分数）
组成信息
化学式
Ca8As3PCl4
Ca
8.00 · 50.0%
As
3.00 · 18.8%
P
1.00 · 6.3%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-1.8006
eV/atom
校正后总能量
-69.1999
eV
原始总能量
-69.1999
eV

电子结构

间接带隙
1.4395
eV
直接带隙
1.4395
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ca2PCl Ca2AsCl

计算时间

2024-10-01 23:52:55.284307

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: agm044798224).

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 agm044798224
data_agm044798224
_cell_length_a     8.41964
_cell_length_b     8.41964
_cell_length_c     8.41964
_cell_angle_alpha  60.80929
_cell_angle_beta   60.80929
_cell_angle_gamma  60.80929
_cell_volume       429.75588
_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 0.23651 0.23651 0.74302 1.00000
  Ca2 Ca 0.23651 0.74302 0.23651 1.00000
  Ca3 Ca 0.26067 0.26067 0.26067 1.00000
  Ca4 Ca 0.74302 0.23651 0.23651 1.00000
  Ca5 Ca 0.25698 0.76349 0.76349 1.00000
  Ca6 Ca 0.73933 0.73933 0.73933 1.00000
  Ca7 Ca 0.76349 0.25698 0.76349 1.00000
  Ca8 Ca 0.76349 0.76349 0.25698 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.50000 0.00000 0.00000 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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