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La3Cd7Rh4

Alexandria ALEX

Alex-ID: agm005698050 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
La3Cd7Rh4
Alex-ID
agm005698050
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
316.04
ų
晶胞参数 a
4.2111
Å
晶胞参数 b
8.5585
Å
晶胞参数 c
9.5368
Å
α 角
74.11
°
β 角
77.25
°
γ 角
75.76
°

组成

元素组成（原子分数）
组成信息
化学式
La3Cd7Rh4
La
3.00 · 21.4%
Cd
7.00 · 50.0%
Rh
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
-0.4236
eV/atom
校正后总能量
-56.5839
eV
原始总能量
-56.5839
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
6.8926
总磁矩
-0.0022
μB

其他信息

原型 ID

A3B4C7_34_spg12

分解产物

Cd41Rh8 LaCd2Rh LaRh2

计算时间

2023-06-29 18:09:24.384571

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: agm005698050).

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 agm005698050
data_agm005698050
_cell_length_a     4.21106
_cell_length_b     8.55854
_cell_length_c     9.53676
_cell_angle_alpha  74.10593
_cell_angle_beta   77.24513
_cell_angle_gamma  75.75818
_cell_volume       316.04154
_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 0.29735 0.18453 0.22077 1.00000
  La2 La 0.70265 0.81547 0.77923 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.32508 0.84667 0.50317 1.00000
  Cd2 Cd 0.48295 0.23670 0.79739 1.00000
  Cd3 Cd 0.83080 0.40403 0.93438 1.00000
  Cd4 Cd 0.67492 0.15333 0.49683 1.00000
  Cd5 Cd 0.16920 0.59597 0.06562 1.00000
  Cd6 Cd 0.00000 0.00000 0.00000 1.00000
  Cd7 Cd 0.51705 0.76330 0.20261 1.00000
  Rh1 Rh 0.66332 0.42093 0.25244 1.00000
  Rh2 Rh 0.33668 0.57907 0.74756 1.00000
  Rh3 Rh 0.88664 0.92546 0.30127 1.00000
  Rh4 Rh 0.11336 0.07454 0.69873 1.00000
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