导航

HEAS Data Platform · 材料科学计算数据库

TbInTe3

Alexandria ALEX

Alex-ID: agm071294017 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式
TbInTe3
Alex-ID
agm071294017
元素数
3
位点数
20
空间群
P4_332 (#212)
晶系
cubic
体积
1,009.52
ų
晶胞参数 a
10.0316
Å
晶胞参数 b
10.0316
Å
晶胞参数 c
10.0316
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbInTe3
Tb
4.00 · 20.0%
In
4.00 · 20.0%
Te
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2531
eV/atom
形成能
-0.6075
eV/atom
校正后总能量
-79.4590
eV
原始总能量
-79.4590
eV

电子结构

间接带隙
1.7864
eV
直接带隙
1.9012
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4797_spg198

分解产物

In7Te10 TbTe3 Tb2Te3

计算时间

2024-08-06 22:34:05.674319

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: agm071294017).

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 agm071294017
data_agm071294017
_cell_length_a     10.03162
_cell_length_b     10.03162
_cell_length_c     10.03162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1009.51627
_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 0.62500 0.62500 0.62500 1.00000
  Tb2 Tb 0.87500 0.37500 0.12500 1.00000
  Tb3 Tb 0.37500 0.12500 0.87500 1.00000
  Tb4 Tb 0.12500 0.87500 0.37500 1.00000
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  Te1 Te 0.12500 0.31440 0.93560 1.00000
  Te2 Te 0.37500 0.68560 0.43560 1.00000
  Te3 Te 0.87500 0.81440 0.56440 1.00000
  Te4 Te 0.62500 0.18560 0.06440 1.00000
  Te5 Te 0.93560 0.12500 0.31440 1.00000
  Te6 Te 0.43560 0.37500 0.68560 1.00000
  Te7 Te 0.56440 0.87500 0.81440 1.00000
  Te8 Te 0.06440 0.62500 0.18560 1.00000
  Te9 Te 0.31440 0.93560 0.12500 1.00000
  Te10 Te 0.68560 0.43560 0.37500 1.00000
  Te11 Te 0.81440 0.56440 0.87500 1.00000
  Te12 Te 0.18560 0.06440 0.62500 1.00000
获取直接链接