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Tb(As3Ru)4

Alexandria ALEX

Alex-ID: agm006010367 · 空间群: Im-3 (#204)

基础信息

化学式
Tb(As3Ru)4
Alex-ID
agm006010367
元素数
3
位点数
17
空间群
Im-3 (#204)
晶系
cubic
体积
316.33
ų
晶胞参数 a
7.4345
Å
晶胞参数 b
7.4345
Å
晶胞参数 c
7.4345
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Tb(As3Ru)4
Tb
1.00 · 5.9%
As
12.00 · 70.6%
Ru
4.00 · 23.5%

能量与稳定性

凸包上方能量
0.0315
eV/atom
形成能
-0.4322
eV/atom
校正后总能量
-104.8773
eV
原始总能量
-104.8773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.0301
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_67_spg204

分解产物

As2Ru TbAs As

计算时间

2023-08-07 15:47:36.884488

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: agm006010367).

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 agm006010367
data_agm006010367
_cell_length_a     7.43452
_cell_length_b     7.43451
_cell_length_c     7.43451
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47133
_cell_angle_gamma  109.47129
_cell_volume       316.32584
_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 0.00000 1.00000 1.00000 1.00000
  As1 As 0.85062 0.34838 0.19900 1.00000
  As2 As 0.34838 0.49776 0.14938 1.00000
  As3 As 0.80100 0.14938 0.65162 1.00000
  As4 As 0.34838 0.19900 0.85062 1.00000
  As5 As 0.19900 0.85062 0.34838 1.00000
  As6 As 0.65162 0.50224 0.85062 1.00000
  As7 As 0.49776 0.14938 0.34838 1.00000
  As8 As 0.50224 0.85062 0.65162 1.00000
  As9 As 0.65162 0.80100 0.14938 1.00000
  As10 As 0.85062 0.65162 0.50224 1.00000
  As11 As 0.14938 0.34838 0.49776 1.00000
  As12 As 0.14938 0.65162 0.80100 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
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