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Tb3Ce4SmBi8

Alexandria ALEX

Alex-ID: agm048449937 · 空间群: R-3m (#166)

基础信息

化学式
Tb3Ce4SmBi8
Alex-ID
agm048449937
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
534.99
ų
晶胞参数 a
9.1081
Å
晶胞参数 b
9.1081
Å
晶胞参数 c
9.1081
Å
α 角
60.06
°
β 角
60.06
°
γ 角
60.06
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ce4SmBi8
Tb
3.00 · 18.8%
Ce
4.00 · 25.0%
Sm
1.00 · 6.3%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0006
eV/atom
形成能
-0.8428
eV/atom
校正后总能量
-86.8884
eV
原始总能量
-86.8884
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
27.0361
总磁矩
3.3792
μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

CeSmBi2 TbCeBi2

计算时间

2024-12-05 00:58:00

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: agm048449937).

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 agm048449937
data_agm048449937
_cell_length_a     9.10806
_cell_length_b     9.10806
_cell_length_c     9.10806
_cell_angle_alpha  60.05956
_cell_angle_beta   60.05956
_cell_angle_gamma  60.05956
_cell_volume       534.99289
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75031 0.75031 0.25351 1.00000
  Bi2 Bi 0.75031 0.25351 0.75031 1.00000
  Bi3 Bi 0.74813 0.74813 0.74813 1.00000
  Bi4 Bi 0.25351 0.75031 0.75031 1.00000
  Bi5 Bi 0.74649 0.24969 0.24969 1.00000
  Bi6 Bi 0.25187 0.25187 0.25187 1.00000
  Bi7 Bi 0.24969 0.74649 0.24969 1.00000
  Bi8 Bi 0.24969 0.24969 0.74649 1.00000
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