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Ce3HoRh3

Alexandria ALEX

Alex-ID: agm003545796 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3HoRh3
Alex-ID
agm003545796
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
323.96
ų
晶胞参数 a
6.8528
Å
晶胞参数 b
6.8528
Å
晶胞参数 c
6.9644
Å
α 角
90.33
°
β 角
90.33
°
γ 角
97.88
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3HoRh3
Ce
6.00 · 42.9%
Ho
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0944
eV/atom
形成能
-0.6222
eV/atom
校正后总能量
-97.5792
eV
原始总能量
-97.5792
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
22.7057
总磁矩
1.7886
μB

其他信息

原型 ID

AB3C3_288_spg12

分解产物

Ho5Rh3 Ce CeRh

计算时间

2022-04-04 06:15:00.024627

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: agm003545796).

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 agm003545796
data_agm003545796
_cell_length_a     6.85285
_cell_length_b     6.85285
_cell_length_c     6.96438
_cell_angle_alpha  90.33086
_cell_angle_beta   90.33086
_cell_angle_gamma  97.87629
_cell_volume       323.96027
_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
  Ce1 Ce 0.63627 0.63627 0.39132 1.00000
  Ce2 Ce 0.18553 0.81447 0.50000 1.00000
  Ce3 Ce 0.81447 0.18553 0.50000 1.00000
  Ce4 Ce 0.25148 0.74852 0.00000 1.00000
  Ce5 Ce 0.74852 0.25148 0.00000 1.00000
  Ce6 Ce 0.36373 0.36373 0.60868 1.00000
  Ho1 Ho 0.74993 0.74993 0.88227 1.00000
  Ho2 Ho 0.25007 0.25007 0.11773 1.00000
  Rh1 Rh 0.93978 0.93978 0.21420 1.00000
  Rh2 Rh 0.02998 0.48459 0.76973 1.00000
  Rh3 Rh 0.48459 0.02998 0.76973 1.00000
  Rh4 Rh 0.97002 0.51541 0.23027 1.00000
  Rh5 Rh 0.51541 0.97002 0.23027 1.00000
  Rh6 Rh 0.06022 0.06022 0.78580 1.00000
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