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Cu2P8Se3Br2

Alexandria ALEX

Alex-ID: agm003277828 · 空间群: Pbcm (#57)

Alexandria Database API

基础信息

化学式
Cu2P8Se3Br2
Alex-ID
agm003277828
元素数
4
位点数
60
空间群
Pbcm (#57)
晶系
orthorhombic
体积
1,650.54
ų
晶胞参数 a
9.1715
Å
晶胞参数 b
12.9996
Å
晶胞参数 c
13.8437
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cu2P8Se3Br2
Cu
8.00 · 13.3%
P
32.00 · 53.3%
Se
12.00 · 20.0%
Br
8.00 · 13.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.1685
eV/atom
校正后总能量
-271.7749
eV
原始总能量
-271.7749
eV

电子结构

间接带隙
1.3271
eV
直接带隙
1.3484
eV
费米能级态密度
-0.0036
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D8_17_spg57

分解产物

Cu2P8Se3Br2

计算时间

2022-05-20 18:34:19.466124

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: agm003277828).

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 agm003277828
data_agm003277828
_cell_length_a     9.17151
_cell_length_b     12.99964
_cell_length_c     13.84373
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1650.53679
_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
  Cu1 Cu 0.80464 0.08181 0.25000 1.00000
  Cu2 Cu 0.99274 0.63075 0.75000 1.00000
  Cu3 Cu 0.80464 0.41819 0.75000 1.00000
  Cu4 Cu 0.00726 0.13075 0.75000 1.00000
  Cu5 Cu 0.99274 0.86925 0.25000 1.00000
  Cu6 Cu 0.00726 0.36925 0.25000 1.00000
  Cu7 Cu 0.19536 0.91819 0.75000 1.00000
  Cu8 Cu 0.19536 0.58181 0.25000 1.00000
  P1 P 0.07082 0.69815 0.61000 1.00000
  P2 P 0.92918 0.19815 0.61000 1.00000
  P3 P 0.23188 0.66915 0.11288 1.00000
  P4 P 0.17921 0.57853 0.52136 1.00000
  P5 P 0.55303 0.25497 0.57967 1.00000
  P6 P 0.17921 0.92147 0.02136 1.00000
  P7 P 0.55303 0.25497 0.92033 1.00000
  P8 P 0.44697 0.75497 0.92033 1.00000
  P9 P 0.55303 0.24503 0.42033 1.00000
  P10 P 0.23188 0.66915 0.38712 1.00000
  P11 P 0.92918 0.30185 0.39000 1.00000
  P12 P 0.44697 0.74503 0.42033 1.00000
  P13 P 0.76812 0.33085 0.61288 1.00000
  P14 P 0.92918 0.19815 0.89000 1.00000
  P15 P 0.82079 0.07853 0.97864 1.00000
  P16 P 0.82079 0.42147 0.02136 1.00000
  P17 P 0.76812 0.16915 0.11288 1.00000
  P18 P 0.44697 0.75497 0.57967 1.00000
  P19 P 0.07082 0.80185 0.39000 1.00000
  P20 P 0.44697 0.74503 0.07967 1.00000
  P21 P 0.76812 0.33085 0.88712 1.00000
  P22 P 0.55303 0.24503 0.07967 1.00000
  P23 P 0.07082 0.80185 0.11000 1.00000
  P24 P 0.92918 0.30185 0.11000 1.00000
  P25 P 0.17921 0.92147 0.47864 1.00000
  P26 P 0.82079 0.07853 0.52136 1.00000
  P27 P 0.23188 0.83085 0.61288 1.00000
  P28 P 0.23188 0.83085 0.88712 1.00000
  P29 P 0.17921 0.57853 0.97864 1.00000
  P30 P 0.76812 0.16915 0.38712 1.00000
  P31 P 0.07082 0.69815 0.89000 1.00000
  P32 P 0.82079 0.42147 0.47864 1.00000
  Se1 Se 0.39385 0.91415 0.39405 1.00000
  Se2 Se 0.90055 0.75000 0.50000 1.00000
  Se3 Se 0.60615 0.41415 0.10595 1.00000
  Se4 Se 0.90055 0.75000 0.00000 1.00000
  Se5 Se 0.60615 0.08585 0.60595 1.00000
  Se6 Se 0.39385 0.58585 0.60595 1.00000
  Se7 Se 0.39385 0.58585 0.89405 1.00000
  Se8 Se 0.60615 0.41415 0.39405 1.00000
  Se9 Se 0.09945 0.25000 0.50000 1.00000
  Se10 Se 0.39385 0.91415 0.10595 1.00000
  Se11 Se 0.60615 0.08585 0.89405 1.00000
  Se12 Se 0.09945 0.25000 0.00000 1.00000
  Br1 Br 0.27451 0.39993 0.25000 1.00000
  Br2 Br 0.92225 0.94616 0.75000 1.00000
  Br3 Br 0.92225 0.55384 0.25000 1.00000
  Br4 Br 0.07775 0.44616 0.75000 1.00000
  Br5 Br 0.07775 0.05384 0.25000 1.00000
  Br6 Br 0.72549 0.60007 0.75000 1.00000
  Br7 Br 0.72549 0.89993 0.25000 1.00000
  Br8 Br 0.27451 0.10007 0.75000 1.00000
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