Ce3H2Rh5

Alexandria ALEX

Alex-ID: agm006348151 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ce3H2Rh5

Alex-ID

agm006348151

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

315.36

Å³

晶胞参数 a

8.5813

晶胞参数 b

8.5813

晶胞参数 c

8.5813

α 角

139.38

β 角

128.85

γ 角

67.28

组成

元素组成（原子分数）

组成信息

化学式

Ce3H2Rh5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1670

eV/atom

形成能

-0.5180

eV/atom

校正后总能量

-132.4365

原始总能量

-132.4365

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

21.3882

总磁矩

1.8326

μB

其他信息

原型 ID

A2B3C5_106_spg72

分解产物

Ce2H6Rh CeRh2

计算时间

2024-02-24 04:50:37

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: agm006348151).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006348151
data_agm006348151
_cell_length_a     8.58128
_cell_length_b     8.58128
_cell_length_c     8.58128
_cell_angle_alpha  139.37805
_cell_angle_beta   128.84601
_cell_angle_gamma  67.27855
_cell_volume       315.35608
_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 0.00000 0.75000 0.75000 1.00000
  Ce2 Ce 0.00000 0.25000 0.25000 1.00000
  Ce3 Ce 0.52550 0.85480 0.67070 1.00000
  Ce4 Ce 0.47450 0.14520 0.32930 1.00000
  Ce5 Ce 0.18410 0.35480 0.82930 1.00000
  Ce6 Ce 0.81590 0.64520 0.17070 1.00000
  H1 H 0.15025 0.63842 0.51183 1.00000
  H2 H 0.84975 0.36158 0.48817 1.00000
  H3 H 0.12658 0.13842 0.98817 1.00000
  H4 H 0.87342 0.86158 0.01183 1.00000
  Rh1 Rh 0.50000 0.75000 0.25000 1.00000
  Rh2 Rh 0.50000 0.25000 0.75000 1.00000
  Rh3 Rh 0.21318 0.96318 0.75000 1.00000
  Rh4 Rh 0.78682 0.53682 0.75000 1.00000
  Rh5 Rh 0.78682 0.03682 0.25000 1.00000
  Rh6 Rh 0.21318 0.46318 0.25000 1.00000
  Rh7 Rh 0.40109 0.62298 0.77811 1.00000
  Rh8 Rh 0.59891 0.37702 0.22189 1.00000
  Rh9 Rh 0.84487 0.12298 0.72189 1.00000
  Rh10 Rh 0.15513 0.87702 0.27811 1.00000

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