导航

HEAS Data Platform · 材料科学计算数据库

CsFe2CuBr8

Alexandria ALEX

Alex-ID: agm004875509 · 空间群: C2/m (#12)

基础信息

化学式
CsFe2CuBr8
Alex-ID
agm004875509
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
429.19
ų
晶胞参数 a
6.6801
Å
晶胞参数 b
6.6801
Å
晶胞参数 c
10.4225
Å
α 角
81.95
°
β 角
81.95
°
γ 角
69.47
°

组成

元素组成(原子分数)
组成信息
化学式
CsFe2CuBr8
Cs
1.00 · 8.3%
Fe
2.00 · 16.7%
Cu
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0446
eV/atom
形成能
-0.6747
eV/atom
校正后总能量
-43.4211
eV
原始总能量
-43.4211
eV

电子结构

间接带隙
0.3397
eV
直接带隙
0.4268
eV
费米能级态密度
0.4722
总磁矩
10.0371
μB

其他信息

原型 ID

ABC2D8_131_spg2

分解产物

FeCuBr4 CsFeBr4

计算时间

2023-01-08 17:23:20.089578

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: agm004875509).

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 agm004875509
data_agm004875509
_cell_length_a     6.68006
_cell_length_b     6.68006
_cell_length_c     10.42249
_cell_angle_alpha  81.95464
_cell_angle_beta   81.95464
_cell_angle_gamma  69.47120
_cell_volume       429.18674
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.61114 0.61114 0.20272 1.00000
  Fe2 Fe 0.38886 0.38886 0.79728 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.76722 0.26712 0.80701 1.00000
  Br2 Br 0.76814 0.76814 0.01559 1.00000
  Br3 Br 0.68034 0.68034 0.40476 1.00000
  Br4 Br 0.31966 0.31966 0.59524 1.00000
  Br5 Br 0.23186 0.23186 0.98441 1.00000
  Br6 Br 0.26712 0.76722 0.80701 1.00000
  Br7 Br 0.73288 0.23278 0.19299 1.00000
  Br8 Br 0.23278 0.73288 0.19299 1.00000
获取直接链接