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Ho3CuSe2

Alexandria ALEX

Alex-ID: agm005756487 · 空间群: C2/m (#12)

基础信息

化学式
Ho3CuSe2
Alex-ID
agm005756487
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
282.46
ų
晶胞参数 a
6.9377
Å
晶胞参数 b
6.9377
Å
晶胞参数 c
7.1804
Å
α 角
99.30
°
β 角
99.30
°
γ 角
120.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3CuSe2
Ho
6.00 · 50.0%
Cu
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0466
eV/atom
形成能
-1.2036
eV/atom
校正后总能量
-64.1961
eV
原始总能量
-64.1961
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
6.7499
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_23_spg12

分解产物

Ho6CuSe5 HoCu

计算时间

2023-08-17 16:15:52.881942

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: agm005756487).

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 agm005756487
data_agm005756487
_cell_length_a     6.93769
_cell_length_b     6.93769
_cell_length_c     7.18041
_cell_angle_alpha  99.29658
_cell_angle_beta   99.29655
_cell_angle_gamma  120.23431
_cell_volume       282.46131
_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
  Ho1 Ho 0.59296 0.92630 0.75876 1.00000
  Ho2 Ho 0.07370 0.40704 0.24124 1.00000
  Ho3 Ho 0.91244 0.58527 0.75793 1.00000
  Ho4 Ho 0.25194 0.24576 0.75793 1.00000
  Ho5 Ho 0.41473 0.08756 0.24207 1.00000
  Ho6 Ho 0.75424 0.74806 0.24207 1.00000
  Cu1 Cu 0.00127 0.99873 1.00000 1.00000
  Cu2 Cu 0.66539 0.33461 0.00000 1.00000
  Se1 Se 0.83334 0.16666 0.50000 1.00000
  Se2 Se 0.33333 0.66666 0.00000 1.00000
  Se3 Se 0.17193 0.82807 0.50000 1.00000
  Se4 Se 0.49475 0.50526 0.50000 1.00000
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