导航

HEAS Data Platform · 材料科学计算数据库

Ir3Rh10

Alexandria ALEX

Alex-ID: agm015458372 · 空间群: P-1 (#2)

基础信息

化学式
Ir3Rh10
Alex-ID
agm015458372
元素数
2
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
185.16
ų
晶胞参数 a
4.7025
Å
晶胞参数 b
6.0859
Å
晶胞参数 c
7.2053
Å
α 角
94.96
°
β 角
108.97
°
γ 角
104.91
°

组成

元素组成(原子分数)
组成信息
化学式
Ir3Rh10
Ir
3.00 · 23.1%
Rh
10.00 · 76.9%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-0.0077
eV/atom
校正后总能量
-100.1972
eV
原始总能量
-100.1972
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.5196
总磁矩
0.0000
μB

其他信息

原型 ID

A3B10_109_spg2

分解产物

IrRh6 Ir2Rh5

计算时间

2024-10-26 00:46:13.393625

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: agm015458372).

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 agm015458372
data_agm015458372
_cell_length_a     4.70249
_cell_length_b     6.08588
_cell_length_c     7.20528
_cell_angle_alpha  94.95617
_cell_angle_beta   108.96725
_cell_angle_gamma  104.90703
_cell_volume       185.15777
_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 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.69483 0.88719 0.96381 1.00000
  Ir3 Ir 0.30517 0.11281 0.03619 1.00000
  Rh1 Rh 0.23348 0.95967 0.65533 1.00000
  Rh2 Rh 0.76652 0.04033 0.34467 1.00000
  Rh3 Rh 0.84823 0.19192 0.73079 1.00000
  Rh4 Rh 0.15177 0.80808 0.26921 1.00000
  Rh5 Rh 0.45929 0.42422 0.80815 1.00000
  Rh6 Rh 0.07655 0.65541 0.88327 1.00000
  Rh7 Rh 0.92345 0.34459 0.11673 1.00000
  Rh8 Rh 0.54071 0.57578 0.19185 1.00000
  Rh9 Rh 0.61372 0.72889 0.57621 1.00000
  Rh10 Rh 0.38628 0.27111 0.42379 1.00000
获取直接链接