导航

HEAS Data Platform · 材料科学计算数据库

TeIr2

Alexandria ALEX

Alex-ID: agm005464022 · 空间群: C2/m (#12)

基础信息

化学式
TeIr2
Alex-ID
agm005464022
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
110.27
ų
晶胞参数 a
5.8922
Å
晶胞参数 b
5.8922
Å
晶胞参数 c
6.3515
Å
α 角
61.92
°
β 角
61.92
°
γ 角
35.10
°

组成

元素组成(原子分数)
组成信息
化学式
TeIr2
Te
2.00 · 33.3%
Ir
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4394
eV/atom
形成能
0.2928
eV/atom
校正后总能量
-39.9707
eV
原始总能量
-39.9707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0433
eV
费米能级态密度
4.1172
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_117_spg12

分解产物

Te2Ir Ir

计算时间

2023-03-22 01:12:16.042313

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: agm005464022).

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 agm005464022
data_agm005464022
_cell_length_a     5.89220
_cell_length_b     5.89220
_cell_length_c     6.35154
_cell_angle_alpha  61.92320
_cell_angle_beta   61.92320
_cell_angle_gamma  35.10019
_cell_volume       110.27148
_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 0.83173 0.83173 0.11424 1.00000
  Te2 Te 0.16827 0.16827 0.88576 1.00000
  Ir1 Ir 0.43120 0.43120 0.73909 1.00000
  Ir2 Ir 0.13504 0.13504 0.51507 1.00000
  Ir3 Ir 0.86496 0.86496 0.48493 1.00000
  Ir4 Ir 0.56880 0.56880 0.26091 1.00000
获取直接链接