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LaIn3Rh

Alexandria ALEX

Alex-ID: agm003720189 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
LaIn3Rh
Alex-ID
agm003720189
元素数
3
位点数
20
空间群
Imma (#74)
晶系
orthorhombic
体积
534.46
ų
晶胞参数 a
7.1938
Å
晶胞参数 b
7.2580
Å
晶胞参数 c
10.2363
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaIn3Rh
La
4.00 · 20.0%
In
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2342
eV/atom
形成能
-0.3191
eV/atom
校正后总能量
-88.7332
eV
原始总能量
-88.7332
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
14.1500
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_782_spg74

分解产物

LaIn2Rh LaIn5Rh

计算时间

2022-04-17 02:35:49.003190

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: agm003720189).

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 agm003720189
data_agm003720189
_cell_length_a     7.19382
_cell_length_b     7.25795
_cell_length_c     10.23630
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       534.46136
_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 0.49807 0.48171 0.75000 1.00000
  La2 La 0.00193 0.98171 0.25000 1.00000
  La3 La 0.50193 0.51829 0.25000 1.00000
  La4 La 0.99807 0.01829 0.75000 1.00000
  In1 In 0.74733 0.25267 0.00730 1.00000
  In2 In 0.75267 0.75267 0.50730 1.00000
  In3 In 0.75267 0.75267 0.99270 1.00000
  In4 In 0.25267 0.74733 0.50730 1.00000
  In5 In 0.25267 0.74733 0.99270 1.00000
  In6 In 0.24733 0.24733 0.49270 1.00000
  In7 In 0.24733 0.24733 0.00730 1.00000
  In8 In 0.74733 0.25267 0.49270 1.00000
  In9 In 0.49676 0.98528 0.75000 1.00000
  In10 In 0.00324 0.48528 0.25000 1.00000
  In11 In 0.50324 0.01472 0.25000 1.00000
  In12 In 0.99676 0.51472 0.75000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
  Rh4 Rh 0.00000 0.50000 0.50000 1.00000
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