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In4Rh4Se3

Alexandria ALEX

Alex-ID: agm009997993 · 空间群: P-1 (#2)

基础信息

化学式
In4Rh4Se3
Alex-ID
agm009997993
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
232.87
ų
晶胞参数 a
5.1212
Å
晶胞参数 b
6.8005
Å
晶胞参数 c
7.7895
Å
α 角
67.54
°
β 角
75.86
°
γ 角
69.48
°

组成

元素组成(原子分数)
组成信息
化学式
In4Rh4Se3
In
4.00 · 36.4%
Rh
4.00 · 36.4%
Se
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.2394
eV/atom
形成能
-0.1960
eV/atom
校正后总能量
-53.1118
eV
原始总能量
-53.1118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0129
eV
费米能级态密度
4.7787
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_207_spg2

分解产物

In(RhSe2)2 In2Se3 InRh

计算时间

2024-04-06 15:01:55

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: agm009997993).

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 agm009997993
data_agm009997993
_cell_length_a     5.12121
_cell_length_b     6.80049
_cell_length_c     7.78948
_cell_angle_alpha  67.53848
_cell_angle_beta   75.86285
_cell_angle_gamma  69.47541
_cell_volume       232.87329
_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 0.66456 0.67328 0.46759 1.00000
  In2 In 0.70648 0.49237 0.12334 1.00000
  In3 In 0.29352 0.50763 0.87666 1.00000
  In4 In 0.33544 0.32672 0.53241 1.00000
  Rh1 Rh 0.08766 0.76554 0.53367 1.00000
  Rh2 Rh 0.87698 0.38507 0.79845 1.00000
  Rh3 Rh 0.12302 0.61493 0.20155 1.00000
  Rh4 Rh 0.91234 0.23446 0.46633 1.00000
  Se1 Se 0.24454 0.04416 0.26032 1.00000
  Se2 Se 0.75546 0.95584 0.73968 1.00000
  Se3 Se 0.00000 0.00000 0.00000 1.00000
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