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Ac8As4P3Cl

Alexandria ALEX

Alex-ID: agm004735802 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ac8As4P3Cl
Alex-ID
agm004735802
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
509.78
ų
晶胞参数 a
8.9762
Å
晶胞参数 b
8.9576
Å
晶胞参数 c
8.9760
Å
α 角
120.07
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac8As4P3Cl
Ac
8.00 · 50.0%
As
4.00 · 25.0%
P
3.00 · 18.8%
Cl
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0092
eV/atom
形成能
-1.5680
eV/atom
校正后总能量
-94.0374
eV
原始总能量
-94.0374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
4.7738
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Ac6P5Cl AcAs Ac8As7Cl

计算时间

2023-02-05 03:52:34.118386

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: agm004735802).

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 agm004735802
data_agm004735802
_cell_length_a     8.97623
_cell_length_b     8.95760
_cell_length_c     8.97600
_cell_angle_alpha  120.07053
_cell_angle_beta   120.00085
_cell_angle_gamma  90.00000
_cell_volume       509.78147
_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 0.25503 0.75057 0.99551 1.00000
  Ac2 Ac 0.25498 0.75049 0.50995 1.00000
  Ac3 Ac 0.25196 0.25583 0.50393 1.00000
  Ac4 Ac 0.74048 0.75057 0.99551 1.00000
  Ac5 Ac 0.25952 0.24943 0.00449 1.00000
  Ac6 Ac 0.74804 0.74417 0.49607 1.00000
  Ac7 Ac 0.74502 0.24951 0.49005 1.00000
  Ac8 Ac 0.74497 0.24943 0.00449 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.00000 0.50000 0.00000 1.00000
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