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Tb2TeAs

Alexandria ALEX

Alex-ID: agm035073793 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Tb2TeAs
Alex-ID
agm035073793
元素数
3
位点数
16
空间群
Fd-3m (#227)
晶系
cubic
体积
437.44
ų
晶胞参数 a
8.5208
Å
晶胞参数 b
8.5208
Å
晶胞参数 c
8.5208
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
Tb2TeAs
Tb
8.00 · 50.0%
Te
4.00 · 25.0%
As
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0201
eV/atom
形成能
-1.5057
eV/atom
校正后总能量
-92.3152
eV
原始总能量
-92.3152
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
6.8016
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_10435_spg141

分解产物

Tb2TeAs

计算时间

2025-01-17 16:52:31

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: agm035073793).

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 agm035073793
data_agm035073793
_cell_length_a     8.52077
_cell_length_b     8.52077
_cell_length_c     8.52077
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       437.44348
_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 0.86457 0.86457 0.86457 1.00000
  Tb2 Tb 0.40630 0.86457 0.86457 1.00000
  Tb3 Tb 0.84370 0.38543 0.38543 1.00000
  Tb4 Tb 0.38543 0.38543 0.38543 1.00000
  Tb5 Tb 0.86457 0.86457 0.40630 1.00000
  Tb6 Tb 0.86457 0.40630 0.86457 1.00000
  Tb7 Tb 0.38543 0.84370 0.38543 1.00000
  Tb8 Tb 0.38543 0.38543 0.84370 1.00000
  Te1 Te 0.12500 0.62500 0.12500 1.00000
  Te2 Te 0.12500 0.12500 0.62500 1.00000
  Te3 Te 0.12500 0.12500 0.12500 1.00000
  Te4 Te 0.62500 0.12500 0.12500 1.00000
  As1 As 0.62500 0.62500 0.62500 1.00000
  As2 As 0.12500 0.62500 0.62500 1.00000
  As3 As 0.62500 0.12500 0.62500 1.00000
  As4 As 0.62500 0.62500 0.12500 1.00000
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