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LiIr2Rh3

Alexandria ALEX

Alex-ID: agm005705496 · 空间群: P-1 (#2)

基础信息

化学式
LiIr2Rh3
Alex-ID
agm005705496
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
167.64
ų
晶胞参数 a
9.0049
Å
晶胞参数 b
6.0762
Å
晶胞参数 c
5.3828
Å
α 角
77.09
°
β 角
80.85
°
γ 角
35.76
°

组成

元素组成(原子分数)
组成信息
化学式
LiIr2Rh3
Li
2.00 · 16.7%
Ir
4.00 · 33.3%
Rh
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.0623
eV/atom
校正后总能量
-84.1275
eV
原始总能量
-84.1275
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0208
eV
费米能级态密度
13.8125
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1632_spg2

分解产物

Ir2Rh5 LiRh3 LiIr3

计算时间

2023-08-22 13:35:31.933018

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: agm005705496).

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 agm005705496
data_agm005705496
_cell_length_a     9.00485
_cell_length_b     6.07623
_cell_length_c     5.38278
_cell_angle_alpha  77.08834
_cell_angle_beta   80.84840
_cell_angle_gamma  35.76197
_cell_volume       167.64383
_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
  Li1 Li 0.84514 0.81946 0.57998 1.00000
  Li2 Li 0.15486 0.18054 0.42002 1.00000
  Ir1 Ir 0.65091 0.67994 0.41609 1.00000
  Ir2 Ir 0.66933 0.66830 0.91390 1.00000
  Ir3 Ir 0.33067 0.33170 0.08610 1.00000
  Ir4 Ir 0.34909 0.32006 0.58391 1.00000
  Rh1 Rh 0.83437 0.83013 0.08077 1.00000
  Rh2 Rh 0.49809 0.50440 0.25335 1.00000
  Rh3 Rh 0.16563 0.16987 0.91923 1.00000
  Rh4 Rh 0.00072 0.99439 0.25318 1.00000
  Rh5 Rh 0.99928 0.00561 0.74682 1.00000
  Rh6 Rh 0.50191 0.49560 0.74665 1.00000
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