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La6Rh3I2

Alexandria ALEX

Alex-ID: agm005606366 · 空间群: C2/m (#12)

基础信息

化学式
La6Rh3I2
Alex-ID
agm005606366
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
381.51
ų
晶胞参数 a
7.3079
Å
晶胞参数 b
7.3122
Å
晶胞参数 c
8.5968
Å
α 角
81.84
°
β 角
73.49
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
La6Rh3I2
La
6.00 · 54.5%
Rh
3.00 · 27.3%
I
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0541
eV/atom
形成能
-0.8797
eV/atom
校正后总能量
-64.3956
eV
原始总能量
-64.3956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
6.3348
总磁矩
0.6348
μB

其他信息

原型 ID

A2B3C6_107_spg12

分解产物

La5Rh3 La7Rh3 La2RhI

计算时间

2023-06-12 21:23:27.162893

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: agm005606366).

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 agm005606366
data_agm005606366
_cell_length_a     7.30791
_cell_length_b     7.31215
_cell_length_c     8.59684
_cell_angle_alpha  81.83528
_cell_angle_beta   73.48874
_cell_angle_gamma  60.01918
_cell_volume       381.50791
_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
  La1 La 0.39591 0.66692 0.81348 1.00000
  La2 La 0.72866 0.00000 0.81396 1.00000
  La3 La 0.06283 0.33308 0.81348 1.00000
  La4 La 0.27134 0.00000 0.18604 1.00000
  La5 La 0.60409 0.33308 0.18652 1.00000
  La6 La 0.93717 0.66692 0.18652 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.33135 0.33731 0.00000 1.00000
  Rh3 Rh 0.66865 0.66269 0.00000 1.00000
  I1 I 0.16652 0.66697 0.50000 1.00000
  I2 I 0.83348 0.33303 0.50000 1.00000
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