导航

HEAS Data Platform · 材料科学计算数据库

Ho3MgSc3Se8

Alexandria ALEX

Alex-ID: agm004690102 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ho3MgSc3Se8
Alex-ID
agm004690102
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
349.06
ų
晶胞参数 a
7.8857
Å
晶胞参数 b
7.8854
Å
晶胞参数 c
7.9209
Å
α 角
119.85
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3MgSc3Se8
Ho
3.00 · 20.0%
Mg
1.00 · 6.7%
Sc
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0258
eV/atom
形成能
-1.6696
eV/atom
校正后总能量
-87.2942
eV
原始总能量
-87.2942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.9244
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_3_spg12

分解产物

Sc5Se6 Ho5Se6 MgSe ScSe

计算时间

2023-02-08 22:33:29.494596

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: agm004690102).

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 agm004690102
data_agm004690102
_cell_length_a     7.88571
_cell_length_b     7.88544
_cell_length_c     7.92090
_cell_angle_alpha  119.84872
_cell_angle_beta   89.99954
_cell_angle_gamma  120.00209
_cell_volume       349.06287
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.25440 0.50879 0.26322 1.00000
  Se2 Se 0.74560 0.49121 0.73678 1.00000
  Se3 Se 0.75274 0.50547 0.26114 1.00000
  Se4 Se 0.24726 0.49453 0.73886 1.00000
  Se5 Se 0.75271 0.00840 0.26113 1.00000
  Se6 Se 0.24729 0.99160 0.73887 1.00000
  Se7 Se 0.25571 0.00841 0.26111 1.00000
  Se8 Se 0.74429 0.99159 0.73889 1.00000
获取直接链接