导航

HEAS Data Platform · 材料科学计算数据库

CuP(HBr4)2

Alexandria ALEX

Alex-ID: agm007549874 · 空间群: P1 (#1)

基础信息

化学式
CuP(HBr4)2
Alex-ID
agm007549874
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
421.77
ų
晶胞参数 a
7.1239
Å
晶胞参数 b
7.7177
Å
晶胞参数 c
7.8126
Å
α 角
83.63
°
β 角
88.90
°
γ 角
81.12
°

组成

元素组成(原子分数)
组成信息
化学式
CuP(HBr4)2
Cu
1.00 · 8.3%
P
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1051
eV/atom
形成能
-0.2040
eV/atom
校正后总能量
-31.8804
eV
原始总能量
-31.8804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
5.2598
总磁矩
0.8836
μB

其他信息

原型 ID

ABC2D8_574_spg2

分解产物

PBr5 Cu3Br4 PBr3 HBr

计算时间

2024-03-11 05:20:02.179797

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: agm007549874).

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 agm007549874
data_agm007549874
_cell_length_a     7.12391
_cell_length_b     7.71772
_cell_length_c     7.81263
_cell_angle_alpha  83.62644
_cell_angle_beta   88.89561
_cell_angle_gamma  81.12309
_cell_volume       421.77215
_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 0.49120 0.94258 0.95777 1.00000
  P1 P 0.98745 0.94987 0.00422 1.00000
  H1 H 0.29447 0.88590 0.63163 1.00000
  H2 H 0.71117 0.24797 0.36827 1.00000
  Br1 Br 0.69489 0.17487 0.94754 1.00000
  Br2 Br 0.97819 0.99199 0.30496 1.00000
  Br3 Br 0.77266 0.72504 0.05730 1.00000
  Br4 Br 0.27616 0.72361 0.05405 1.00000
  Br5 Br 0.99309 0.91048 0.69108 1.00000
  Br6 Br 0.21001 0.17423 0.94461 1.00000
  Br7 Br 0.58698 0.39975 0.41990 1.00000
  Br8 Br 0.50372 0.87372 0.61867 1.00000
获取直接链接