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Tb3PmBi4

Alexandria ALEX

Alex-ID: agm083084752 · 空间群: C2/m (#12)

基础信息

化学式
Tb3PmBi4
Alex-ID
agm083084752
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
260.14
ų
晶胞参数 a
7.8251
Å
晶胞参数 b
7.8251
Å
晶胞参数 c
7.8016
Å
α 角
80.45
°
β 角
99.55
°
γ 角
146.43
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3PmBi4
Tb
3.00 · 37.5%
Pm
1.00 · 12.5%
Bi
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-0.8938
eV/atom
校正后总能量
-41.3218
eV
原始总能量
-41.3218
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1174
eV
费米能级态密度
1.1737
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_54_spg1

分解产物

Tb3PmBi4

计算时间

2025-03-09 04:41:08

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: agm083084752).

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 agm083084752
data_agm083084752
_cell_length_a     7.82511
_cell_length_b     7.82511
_cell_length_c     7.80157
_cell_angle_alpha  80.44877
_cell_angle_beta   99.55123
_cell_angle_gamma  146.43168
_cell_volume       260.14276
_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 0.74817 0.25183 0.24943 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.25183 0.74817 0.75057 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.62726 0.37274 0.87191 1.00000
  Bi2 Bi 0.12564 0.87436 0.37906 1.00000
  Bi3 Bi 0.37274 0.62726 0.12809 1.00000
  Bi4 Bi 0.87436 0.12564 0.62094 1.00000
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