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LiY2HoSe5

Alexandria ALEX

Alex-ID: agm005152274 · 空间群: Cmc2_1 (#36)

基础信息

化学式
LiY2HoSe5
Alex-ID
agm005152274
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
426.20
ų
晶胞参数 a
4.0557
Å
晶胞参数 b
8.7225
Å
晶胞参数 c
12.3870
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.44
°

组成

元素组成(原子分数)
组成信息
化学式
LiY2HoSe5
Li
2.00 · 11.1%
Y
4.00 · 22.2%
Ho
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
-1.6887
eV/atom
校正后总能量
-104.1393
eV
原始总能量
-104.1393
eV

电子结构

间接带隙
0.9479
eV
直接带隙
0.9479
eV
费米能级态密度
-0.0251
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Li4YHo3Se8 Ho2Se3 Y2Se3

计算时间

2023-01-16 02:28:02.379420

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: agm005152274).

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 agm005152274
data_agm005152274
_cell_length_a     4.05571
_cell_length_b     8.72249
_cell_length_c     12.38701
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.44347
_cell_volume       426.19512
_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
  Li1 Li 0.51267 0.02533 0.98151 1.00000
  Li2 Li 0.48733 0.97467 0.48151 1.00000
  Y1 Y 0.87469 0.74938 0.79189 1.00000
  Y2 Y 0.10728 0.21457 0.68415 1.00000
  Y3 Y 0.12531 0.25062 0.29189 1.00000
  Y4 Y 0.89272 0.78543 0.18415 1.00000
  Ho1 Ho 0.80426 0.60852 0.50148 1.00000
  Ho2 Ho 0.19574 0.39148 0.00148 1.00000
  Se1 Se 0.36220 0.72439 0.00081 1.00000
  Se2 Se 0.69288 0.38577 0.84056 1.00000
  Se3 Se 0.49999 0.99998 0.78538 1.00000
  Se4 Se 0.28483 0.56965 0.66264 1.00000
  Se5 Se 0.95418 0.90837 0.57554 1.00000
  Se6 Se 0.63780 0.27561 0.50081 1.00000
  Se7 Se 0.30712 0.61423 0.34056 1.00000
  Se8 Se 0.50001 0.00002 0.28538 1.00000
  Se9 Se 0.71517 0.43035 0.16264 1.00000
  Se10 Se 0.04582 0.09163 0.07554 1.00000
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