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InIrSe3

Alexandria ALEX

Alex-ID: agm002018237 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
InIrSe3
Alex-ID
agm002018237
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
239.17
ų
晶胞参数 a
5.2116
Å
晶胞参数 b
3.7701
Å
晶胞参数 c
12.8243
Å
α 角
90.00
°
β 角
108.34
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
InIrSe3
In
2.00 · 20.0%
Ir
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2086
eV/atom
形成能
-0.1978
eV/atom
校正后总能量
-46.1831
eV
原始总能量
-46.1831
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0330
eV
费米能级态密度
5.4730
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3_3890_spg44

分解产物

In2Se3 IrSe2 Ir

计算时间

2021-11-13 05:46:19.651328

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: agm002018237).

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 agm002018237
data_agm002018237
_cell_length_a     5.21161
_cell_length_b     3.77009
_cell_length_c     12.82435
_cell_angle_alpha  90.00000
_cell_angle_beta   108.34235
_cell_angle_gamma  90.00000
_cell_volume       239.17413
_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
  In1 In 0.26658 0.00000 0.19667 1.00000
  In2 In 0.26658 0.50000 0.69667 1.00000
  Ir1 Ir 0.91124 0.00000 0.89838 1.00000
  Ir2 Ir 0.91124 0.50000 0.39838 1.00000
  Se1 Se 0.95503 0.00000 0.53786 1.00000
  Se2 Se 0.95503 0.50000 0.03786 1.00000
  Se3 Se 0.38565 0.00000 0.86756 1.00000
  Se4 Se 0.38565 0.50000 0.36756 1.00000
  Se5 Se 0.81541 0.00000 0.26678 1.00000
  Se6 Se 0.81541 0.50000 0.76678 1.00000
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