导航

HEAS Data Platform · 材料科学计算数据库

InIrS

Alexandria ALEX

Alex-ID: agm005702604 · 空间群: Pmc2_1 (#26)

基础信息

化学式
InIrS
Alex-ID
agm005702604
元素数
3
位点数
6
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
111.33
ų
晶胞参数 a
6.0799
Å
晶胞参数 b
2.9634
Å
晶胞参数 c
6.8492
Å
α 角
115.55
°
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
InIrS
In
2.00 · 33.3%
Ir
2.00 · 33.3%
S
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.2633
eV/atom
形成能
-0.2959
eV/atom
校正后总能量
-33.2914
eV
原始总能量
-31.9645
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0216
eV
费米能级态密度
2.3218
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_746_spg31

分解产物

Ir InS

计算时间

2023-06-19 12:40:16.746514

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: agm005702604).

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 agm005702604
data_agm005702604
_cell_length_a     6.07988
_cell_length_b     2.96337
_cell_length_c     6.84918
_cell_angle_alpha  115.55467
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99859
_cell_volume       111.32945
_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 0.98981 0.76663 0.75014 1.00000
  In2 In 0.80177 0.26658 0.25016 1.00000
  Ir1 Ir 0.62532 0.42590 0.90913 1.00000
  Ir2 Ir 0.16629 0.92592 0.40914 1.00000
  S1 S 0.28013 0.57057 0.05282 1.00000
  S2 S 0.51148 0.07065 0.55282 1.00000
获取直接链接