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Tb4Ho3Bi4

Alexandria ALEX

Alex-ID: agm003379935 · 空间群: Immm (#71)

基础信息

化学式
Tb4Ho3Bi4
Alex-ID
agm003379935
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
337.31
ų
晶胞参数 a
4.0486
Å
晶胞参数 b
9.3235
Å
晶胞参数 c
10.2801
Å
α 角
116.97
°
β 角
101.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Ho3Bi4
Tb
4.00 · 36.4%
Ho
3.00 · 27.3%
Bi
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1496
eV/atom
形成能
-0.5232
eV/atom
校正后总能量
-53.5434
eV
原始总能量
-53.5434
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
13.1215
总磁矩
2.0641
μB

其他信息

原型 ID

A3B4C4_84_spg71

分解产物

Tb3Ho2Bi3 Ho

计算时间

2022-02-09 07:22:57.219912

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: agm003379935).

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 agm003379935
data_agm003379935
_cell_length_a     4.04865
_cell_length_b     9.32352
_cell_length_c     10.28013
_cell_angle_alpha  116.96672
_cell_angle_beta   101.35668
_cell_angle_gamma  90.00000
_cell_volume       337.31111
_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
  Tb1 Tb 0.33462 0.15146 0.66923 1.00000
  Tb2 Tb 0.66538 0.48223 0.33077 1.00000
  Tb3 Tb 0.66538 0.84854 0.33077 1.00000
  Tb4 Tb 0.33462 0.51777 0.66923 1.00000
  Ho1 Ho 0.10101 0.10101 0.20202 1.00000
  Ho2 Ho 0.89899 0.89899 0.79798 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.26468 0.76468 0.52936 1.00000
  Bi2 Bi 0.73532 0.23532 0.47064 1.00000
  Bi3 Bi 0.50000 0.79516 1.00000 1.00000
  Bi4 Bi 0.50000 0.20484 0.00000 1.00000
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