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Tb4Pm3TmBi8

Alexandria ALEX

Alex-ID: agm047254445 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb4Pm3TmBi8
Alex-ID
agm047254445
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
522.07
ų
晶胞参数 a
9.0381
Å
晶胞参数 b
9.0381
Å
晶胞参数 c
9.0381
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb4Pm3TmBi8
Tb
4.00 · 25.0%
Pm
3.00 · 18.8%
Tm
1.00 · 6.3%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0075
eV/atom
形成能
-0.8856
eV/atom
校正后总能量
-82.4699
eV
原始总能量
-82.4699
eV

电子结构

间接带隙
0.0008
eV
直接带隙
0.0008
eV
费米能级态密度
2.9048
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

TbPm3Bi4 Tb3TmBi4

计算时间

2025-02-06 08:06:41

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: agm047254445).

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 agm047254445
data_agm047254445
_cell_length_a     9.03813
_cell_length_b     9.03813
_cell_length_c     9.03813
_cell_angle_alpha  60.00057
_cell_angle_beta   60.00057
_cell_angle_gamma  60.00057
_cell_volume       522.06802
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.50000 1.00000
  Pm2 Pm 0.50000 0.00000 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.75145 0.24468 0.75145 1.00000
  Bi2 Bi 0.24468 0.75145 0.75145 1.00000
  Bi3 Bi 0.75190 0.75190 0.75190 1.00000
  Bi4 Bi 0.75145 0.75145 0.24468 1.00000
  Bi5 Bi 0.24855 0.24855 0.75532 1.00000
  Bi6 Bi 0.24810 0.24810 0.24810 1.00000
  Bi7 Bi 0.75532 0.24855 0.24855 1.00000
  Bi8 Bi 0.24855 0.75532 0.24855 1.00000
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