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Tm6Ga2Bi

Alexandria ALEX

Alex-ID: agm005804589 · 空间群: Immm (#71)

基础信息

化学式
Tm6Ga2Bi
Alex-ID
agm005804589
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
479.77
ų
晶胞参数 a
8.5655
Å
晶胞参数 b
8.5655
Å
晶胞参数 c
8.5655
Å
α 角
103.45
°
β 角
113.05
°
γ 角
112.08
°

组成

元素组成(原子分数)
组成信息
化学式
Tm6Ga2Bi
Tm
12.00 · 66.7%
Ga
4.00 · 22.2%
Bi
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0620
eV/atom
形成能
-0.4387
eV/atom
校正后总能量
-81.4331
eV
原始总能量
-81.4331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0136
eV
费米能级态密度
16.4435
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Tm5Ga2Bi Tm

计算时间

2023-07-07 05:08:07.066419

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: agm005804589).

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 agm005804589
data_agm005804589
_cell_length_a     8.56547
_cell_length_b     8.56547
_cell_length_c     8.56547
_cell_angle_alpha  103.44695
_cell_angle_beta   113.05147
_cell_angle_gamma  112.07977
_cell_volume       479.76887
_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
  Tm1 Tm 0.53542 0.72094 0.81449 1.00000
  Tm2 Tm 0.46458 0.27906 0.18551 1.00000
  Tm3 Tm 0.09355 0.27907 0.81449 1.00000
  Tm4 Tm 0.90645 0.72094 0.18551 1.00000
  Tm5 Tm 0.79303 0.75816 0.55119 1.00000
  Tm6 Tm 0.20697 0.24184 0.44881 1.00000
  Tm7 Tm 0.20697 0.75816 0.96513 1.00000
  Tm8 Tm 0.79303 0.24184 0.03487 1.00000
  Tm9 Tm 0.69957 0.38023 0.68067 1.00000
  Tm10 Tm 0.30043 0.61977 0.31933 1.00000
  Tm11 Tm 0.30043 0.98110 0.68067 1.00000
  Tm12 Tm 0.69957 0.01890 0.31933 1.00000
  Ga1 Ga 0.50000 0.38065 0.88065 1.00000
  Ga2 Ga 0.50000 0.61935 0.11935 1.00000
  Ga3 Ga 0.64433 1.00000 0.64433 1.00000
  Ga4 Ga 0.35567 0.00000 0.35567 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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