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CaCuH6Rh

Alexandria ALEX

Alex-ID: agm007016296 · 空间群: Imma (#74)

基础信息

化学式
CaCuH6Rh
Alex-ID
agm007016296
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
163.34
ų
晶胞参数 a
6.2440
Å
晶胞参数 b
6.2440
Å
晶胞参数 c
6.2440
Å
α 角
116.19
°
β 角
128.36
°
γ 角
86.45
°

组成

元素组成(原子分数)
组成信息
化学式
CaCuH6Rh
Ca
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1273
eV/atom
形成能
-0.2623
eV/atom
校正后总能量
-70.6244
eV
原始总能量
-70.6244
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0370
eV
费米能级态密度
3.5130
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_106_spg46

分解产物

CuH4 Ca3(H6Rh)2 Cu H8Rh3

计算时间

2024-01-27 23:09:55.739503

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: agm007016296).

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 agm007016296
data_agm007016296
_cell_length_a     6.24403
_cell_length_b     6.24403
_cell_length_c     6.24403
_cell_angle_alpha  116.18740
_cell_angle_beta   128.35837
_cell_angle_gamma  86.45188
_cell_volume       163.34106
_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
  Ca1 Ca 0.91941 0.66941 0.25000 1.00000
  Ca2 Ca 0.08059 0.33059 0.75000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.43100 0.68100 0.75000 1.00000
  H2 H 0.84075 0.09075 0.75000 1.00000
  H3 H 0.85245 0.65418 0.76023 1.00000
  H4 H 0.39396 0.09222 0.73977 1.00000
  H5 H 0.39396 0.65418 0.30173 1.00000
  H6 H 0.85245 0.09222 0.19827 1.00000
  H7 H 0.56900 0.31900 0.25000 1.00000
  H8 H 0.15925 0.90925 0.25000 1.00000
  H9 H 0.14755 0.34582 0.23977 1.00000
  H10 H 0.60604 0.90778 0.26023 1.00000
  H11 H 0.60604 0.34582 0.69827 1.00000
  H12 H 0.14755 0.90778 0.80173 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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