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Ca6AsP2Br3

Alexandria ALEX

Alex-ID: agm034891362 · 空间群: C2/m (#12)

基础信息

化学式
Ca6AsP2Br3
Alex-ID
agm034891362
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
335.78
ų
晶胞参数 a
9.6421
Å
晶胞参数 b
9.6421
Å
晶胞参数 c
8.6425
Å
α 角
76.19
°
β 角
103.81
°
γ 角
154.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6AsP2Br3
Ca
6.00 · 50.0%
As
1.00 · 8.3%
P
2.00 · 16.7%
Br
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-1.5549
eV/atom
校正后总能量
-51.1589
eV
原始总能量
-51.1589
eV

电子结构

间接带隙
1.4944
eV
直接带隙
1.5352
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Ca2AsBr Ca2PBr

计算时间

2024-12-23 08:30:00

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: agm034891362).

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 agm034891362
data_agm034891362
_cell_length_a     9.64209
_cell_length_b     9.64209
_cell_length_c     8.64253
_cell_angle_alpha  76.18754
_cell_angle_beta   103.81246
_cell_angle_gamma  154.46811
_cell_volume       335.78026
_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 0.34132 0.65868 0.38641 1.00000
  Ca2 Ca 0.67802 0.32198 0.05748 1.00000
  Ca3 Ca 0.65868 0.34132 0.61359 1.00000
  Ca4 Ca 0.01205 0.98795 0.73034 1.00000
  Ca5 Ca 0.98795 0.01205 0.26966 1.00000
  Ca6 Ca 0.32198 0.67802 0.94252 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.83293 0.16707 0.16466 1.00000
  P2 P 0.16707 0.83293 0.83534 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83252 0.16748 0.66649 1.00000
  Br3 Br 0.16748 0.83252 0.33350 1.00000
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