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CeV(CuH4)2

Alexandria ALEX

Alex-ID: agm007398951 · 空间群: C2/m (#12)

基础信息

化学式
CeV(CuH4)2
Alex-ID
agm007398951
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
94.89
ų
晶胞参数 a
4.4965
Å
晶胞参数 b
4.4942
Å
晶胞参数 c
5.8030
Å
α 角
85.50
°
β 角
68.70
°
γ 角
115.30
°

组成

元素组成(原子分数)
组成信息
化学式
CeV(CuH4)2
Ce
1.00 · 8.3%
V
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0822
eV/atom
形成能
-0.2061
eV/atom
校正后总能量
-51.7629
eV
原始总能量
-51.7629
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
5.4024
总磁矩
0.8579
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

VH2 CeH3 Cu CuH4

计算时间

2024-02-08 01:00:15

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: agm007398951).

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 agm007398951
data_agm007398951
_cell_length_a     4.49647
_cell_length_b     4.49418
_cell_length_c     5.80299
_cell_angle_alpha  85.49689
_cell_angle_beta   68.69876
_cell_angle_gamma  115.30204
_cell_volume       94.89389
_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 0.00000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.55302 0.80681 0.64086 1.00000
  Cu2 Cu 0.44698 0.19319 0.35914 1.00000
  H1 H 0.83851 0.76371 0.39844 1.00000
  H2 H 0.65570 0.55877 0.78722 1.00000
  H3 H 0.16149 0.23629 0.60156 1.00000
  H4 H 0.09700 0.57307 0.78578 1.00000
  H5 H 0.90300 0.42693 0.21422 1.00000
  H6 H 0.64151 0.11842 0.78577 1.00000
  H7 H 0.35849 0.88158 0.21423 1.00000
  H8 H 0.34430 0.44123 0.21278 1.00000
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