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Te4Ir5

Alexandria ALEX

Alex-ID: agm005500972 · 空间群: I4/mmm (#139)

基础信息

化学式
Te4Ir5
Alex-ID
agm005500972
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
188.70
ų
晶胞参数 a
7.5731
Å
晶胞参数 b
7.5731
Å
晶胞参数 c
7.5731
Å
α 角
93.01
°
β 角
93.01
°
γ 角
153.49
°

组成

元素组成(原子分数)
组成信息
化学式
Te4Ir5
Te
4.00 · 44.4%
Ir
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.5171
eV/atom
形成能
0.3216
eV/atom
校正后总能量
-53.9774
eV
原始总能量
-53.9774
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
6.9149
总磁矩
0.0013
μB

其他信息

原型 ID

A4B5_89_spg87

分解产物

Te2Ir Ir

计算时间

2023-03-19 15:52:04.107952

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: agm005500972).

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 agm005500972
data_agm005500972
_cell_length_a     7.57306
_cell_length_b     7.57306
_cell_length_c     7.57306
_cell_angle_alpha  93.01356
_cell_angle_beta   93.01356
_cell_angle_gamma  153.48987
_cell_volume       188.69825
_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
  Te1 Te 0.26532 0.00000 0.26532 1.00000
  Te2 Te 0.73468 0.00000 0.73468 1.00000
  Te3 Te 0.00000 0.73468 0.73468 1.00000
  Te4 Te 0.00000 0.26532 0.26532 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.31947 0.68053 0.00000 1.00000
  Ir3 Ir 0.68053 0.31947 0.00000 1.00000
  Ir4 Ir 0.68053 0.68053 0.36106 1.00000
  Ir5 Ir 0.31947 0.31947 0.63894 1.00000
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