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Cu2SBr

Alexandria ALEX

Alex-ID: agm005104769 · 空间群: R3m (#160)

基础信息

化学式
Cu2SBr
Alex-ID
agm005104769
元素数
3
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
86.64
ų
晶胞参数 a
3.7816
Å
晶胞参数 b
3.7816
Å
晶胞参数 c
7.3288
Å
α 角
75.05
°
β 角
75.05
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2SBr
Cu
2.00 · 50.0%
S
1.00 · 25.0%
Br
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
-0.2398
eV/atom
校正后总能量
-15.0794
eV
原始总能量
-14.4159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.9145
总磁矩
0.6257
μB

其他信息

原型 ID

ABC2_62_spg160

分解产物

Cu3S2 Cu3Br4 Cu3S2Br

计算时间

2022-07-06 23:39:08.695965

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: agm005104769).

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 agm005104769
data_agm005104769
_cell_length_a     3.78163
_cell_length_b     3.78163
_cell_length_c     7.32882
_cell_angle_alpha  75.04875
_cell_angle_beta   75.04875
_cell_angle_gamma  60.00000
_cell_volume       86.64463
_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 0.06684 0.06684 0.79949 1.00000
  Cu2 Cu 0.32751 0.32751 0.01747 1.00000
  S1 S 0.64221 0.64221 0.07335 1.00000
  Br1 Br 0.46344 0.46344 0.60969 1.00000
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