导航

HEAS Data Platform · 材料科学计算数据库

Te2IrI

Alexandria ALEX

Alex-ID: agm003149342 · 空间群: P1 (#1)

基础信息

化学式
Te2IrI
Alex-ID
agm003149342
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
233.78
ų
晶胞参数 a
6.9198
Å
晶胞参数 b
6.7325
Å
晶胞参数 c
6.8809
Å
α 角
96.09
°
β 角
61.98
°
γ 角
63.97
°

组成

元素组成(原子分数)
组成信息
化学式
Te2IrI
I
2.00 · 25.0%
Te
4.00 · 50.0%
Ir
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1753
eV/atom
形成能
-0.0599
eV/atom
校正后总能量
-33.8684
eV
原始总能量
-33.8684
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1231
eV
费米能级态密度
2.6996
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2898_spg1

分解产物

TeI4 IrI3 Te2Ir

计算时间

2015-06-29 12:10:41

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: agm003149342).

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 agm003149342
data_agm003149342
_cell_length_a     6.91983
_cell_length_b     6.73249
_cell_length_c     6.88092
_cell_angle_alpha  96.08976
_cell_angle_beta   61.98244
_cell_angle_gamma  63.97321
_cell_volume       233.77532
_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
  I1 I 0.23663 0.89740 0.00429 1.00000
  I2 I 0.91439 0.70988 0.47617 1.00000
  Te1 Te 0.53317 0.40483 0.48113 1.00000
  Te2 Te 0.60406 0.23999 0.98696 1.00000
  Te3 Te 0.84506 0.62682 0.00545 1.00000
  Te4 Te 0.21026 0.09251 0.52117 1.00000
  Ir1 Ir 0.72825 0.47538 0.72723 1.00000
  Ir2 Ir 0.06817 0.82405 0.74308 1.00000
获取直接链接