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CaBe(CuH4)2

Alexandria ALEX

Alex-ID: agm007185697 · 空间群: R-3 (#148)

基础信息

化学式
CaBe(CuH4)2
Alex-ID
agm007185697
元素数
4
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
95.72
ų
晶胞参数 a
6.2313
Å
晶胞参数 b
6.2313
Å
晶胞参数 c
6.2313
Å
α 角
41.43
°
β 角
41.43
°
γ 角
41.43
°

组成

元素组成(原子分数)
组成信息
化学式
CaBe(CuH4)2
Ca
1.00 · 8.3%
Be
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
0.2925
eV/atom
形成能
0.0357
eV/atom
校正后总能量
-39.5377
eV
原始总能量
-39.5377
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2022
eV
费米能级态密度
2.5373
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_4_spg155

分解产物

CaBeH4 Cu CuH4

计算时间

2024-01-28 11:42:13.548414

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: agm007185697).

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 agm007185697
data_agm007185697
_cell_length_a     6.23128
_cell_length_b     6.23128
_cell_length_c     6.23128
_cell_angle_alpha  41.43006
_cell_angle_beta   41.43006
_cell_angle_gamma  41.43006
_cell_volume       95.72191
_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 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.71936 0.71936 0.71936 1.00000
  Cu2 Cu 0.28064 0.28064 0.28064 1.00000
  H1 H 0.81161 0.81161 0.81161 1.00000
  H2 H 0.33513 0.07944 0.75261 1.00000
  H3 H 0.18839 0.18839 0.18839 1.00000
  H4 H 0.07944 0.75261 0.33513 1.00000
  H5 H 0.92056 0.24739 0.66487 1.00000
  H6 H 0.75261 0.33513 0.07944 1.00000
  H7 H 0.24739 0.66487 0.92056 1.00000
  H8 H 0.66487 0.92056 0.24739 1.00000
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