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Ir2Rh(AuS2)3

Alexandria ALEX

Alex-ID: agm027739733 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ir2Rh(AuS2)3
Alex-ID
agm027739733
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
235.43
ų
晶胞参数 a
7.2741
Å
晶胞参数 b
7.2741
Å
晶胞参数 c
10.8567
Å
α 角
59.65
°
β 角
59.65
°
γ 角
28.71
°

组成

元素组成（原子分数）
组成信息
化学式
Ir2Rh(AuS2)3
Ir
2.00 · 16.7%
Rh
1.00 · 8.3%
Au
3.00 · 25.0%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.6683
eV/atom
校正后总能量
-67.6896
eV
原始总能量
-63.7089
eV

电子结构

间接带隙
0.6395
eV
直接带隙
1.1701
eV
费米能级态密度
-0.0314
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_196_spg12

分解产物

Ir2Rh(AuS2)3

计算时间

2024-10-02 08:35:52.100671

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: agm027739733).

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 agm027739733
data_agm027739733
_cell_length_a     7.27412
_cell_length_b     7.27412
_cell_length_c     10.85670
_cell_angle_alpha  59.64541
_cell_angle_beta   59.64541
_cell_angle_gamma  28.70838
_cell_volume       235.42539
_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
  Ir1 Ir 0.33350 0.33350 0.83296 1.00000
  Ir2 Ir 0.66650 0.66650 0.16704 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.33374 0.33374 0.33210 1.00000
  Au3 Au 0.66626 0.66626 0.66790 1.00000
  S1 S 0.81494 0.81494 0.70414 1.00000
  S2 S 0.14880 0.14880 0.03712 1.00000
  S3 S 0.18506 0.18506 0.29586 1.00000
  S4 S 0.48139 0.48139 0.37014 1.00000
  S5 S 0.51861 0.51861 0.62986 1.00000
  S6 S 0.85120 0.85120 0.96288 1.00000
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