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Cr2CuSe3Br

Alexandria ALEX

Alex-ID: agm005274587 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cr2CuSe3Br
Alex-ID
agm005274587
元素数
4
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
297.72
ų
晶胞参数 a
7.5066
Å
晶胞参数 b
7.5066
Å
晶胞参数 c
7.5066
Å
α 角
59.80
°
β 角
59.80
°
γ 角
59.80
°

组成

元素组成（原子分数）
组成信息
化学式
Cr2CuSe3Br
Cr
4.00 · 28.6%
Cu
2.00 · 14.3%
Se
6.00 · 42.9%
Br
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0683
eV/atom
形成能
-0.4484
eV/atom
校正后总能量
-77.3807
eV
原始总能量
-77.3807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2601
eV
费米能级态密度
2.1101
总磁矩
12.0049
μB

其他信息

原型 ID

ABC2D3_3_spg166

分解产物

Cr2CuSe4 CrSeBr Cu

计算时间

2023-05-06 15:06:56.381612

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: agm005274587).

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 agm005274587
data_agm005274587
_cell_length_a     7.50665
_cell_length_b     7.50665
_cell_length_c     7.50665
_cell_angle_alpha  59.79601
_cell_angle_beta   59.79601
_cell_angle_gamma  59.79601
_cell_volume       297.71935
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Cr4 Cr 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.90223 0.90223 0.90223 1.00000
  Cu2 Cu 0.09777 0.09777 0.09777 1.00000
  Se1 Se 0.25992 0.71807 0.25992 1.00000
  Se2 Se 0.71807 0.25992 0.25992 1.00000
  Se3 Se 0.25992 0.25992 0.71807 1.00000
  Se4 Se 0.74008 0.28193 0.74008 1.00000
  Se5 Se 0.28193 0.74008 0.74008 1.00000
  Se6 Se 0.74008 0.74008 0.28193 1.00000
  Br1 Br 0.25508 0.25508 0.25508 1.00000
  Br2 Br 0.74492 0.74492 0.74492 1.00000
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