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Tb3PaCo8

Alexandria ALEX

Alex-ID: agm005993337 · 空间群: R3m (#160)

基础信息

化学式
Tb3PaCo8
Alex-ID
agm005993337
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
181.57
ų
晶胞参数 a
5.0392
Å
晶胞参数 b
5.0392
Å
晶胞参数 c
8.7540
Å
α 角
73.27
°
β 角
73.27
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3PaCo8
Tb
3.00 · 25.0%
Pa
1.00 · 8.3%
Co
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0395
eV/atom
形成能
-0.1828
eV/atom
校正后总能量
-82.5795
eV
原始总能量
-82.5795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
16.0863
总磁矩
5.2961
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

TbPaCo2 TbCo3

计算时间

2023-09-08 00:08:06.183865

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: agm005993337).

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 agm005993337
data_agm005993337
_cell_length_a     5.03920
_cell_length_b     5.03920
_cell_length_c     8.75399
_cell_angle_alpha  73.27232
_cell_angle_beta   73.27232
_cell_angle_gamma  60.00000
_cell_volume       181.56997
_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 0.37405 0.37405 0.87785 1.00000
  Tb2 Tb 0.00136 0.00136 0.99592 1.00000
  Tb3 Tb 0.49863 0.49863 0.50410 1.00000
  Pa1 Pa 0.87634 0.87634 0.37097 1.00000
  Co1 Co 0.93397 0.43726 0.19151 1.00000
  Co2 Co 0.44160 0.93709 0.68422 1.00000
  Co3 Co 0.43726 0.43726 0.19151 1.00000
  Co4 Co 0.93709 0.93709 0.68422 1.00000
  Co5 Co 0.18750 0.18750 0.43749 1.00000
  Co6 Co 0.68784 0.68784 0.93647 1.00000
  Co7 Co 0.43726 0.93397 0.19151 1.00000
  Co8 Co 0.93709 0.44160 0.68422 1.00000
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