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HoTm5Bi6

Alexandria ALEX

Alex-ID: agm034673076 · 空间群: C2/m (#12)

基础信息

化学式
HoTm5Bi6
Alex-ID
agm034673076
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
370.06
ų
晶胞参数 a
9.9104
Å
晶胞参数 b
9.9104
Å
晶胞参数 c
8.8729
Å
α 角
77.07
°
β 角
77.07
°
γ 角
25.87
°

组成

元素组成(原子分数)
组成信息
化学式
HoTm5Bi6
Ho
1.00 · 8.3%
Tm
5.00 · 41.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0029
eV/atom
形成能
-0.7909
eV/atom
校正后总能量
-59.7131
eV
原始总能量
-59.7131
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
1.7497
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

HoTm3Bi4 TmBi

计算时间

2024-08-25 00:10:12.888846

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: agm034673076).

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 agm034673076
data_agm034673076
_cell_length_a     9.91037
_cell_length_b     9.91037
_cell_length_c     8.87290
_cell_angle_alpha  77.06504
_cell_angle_beta   77.06504
_cell_angle_gamma  25.86890
_cell_volume       370.06372
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.16640 0.16640 0.66698 1.00000
  Tm3 Tm 0.83360 0.83360 0.33302 1.00000
  Tm4 Tm 0.16675 0.16675 0.16677 1.00000
  Tm5 Tm 0.83325 0.83325 0.83323 1.00000
  Bi1 Bi 0.66726 0.66726 0.41650 1.00000
  Bi2 Bi 0.33333 0.33333 0.08315 1.00000
  Bi3 Bi 0.33274 0.33274 0.58350 1.00000
  Bi4 Bi 0.99989 0.99989 0.75154 1.00000
  Bi5 Bi 0.00011 0.00011 0.24846 1.00000
  Bi6 Bi 0.66667 0.66667 0.91685 1.00000
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