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Be2Cd2H5

Alexandria ALEX

Alex-ID: agm007342035 · 空间群: Pm (#6)

基础信息

化学式
Be2Cd2H5
Alex-ID
agm007342035
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
101.43
ų
晶胞参数 a
2.7826
Å
晶胞参数 b
2.7948
Å
晶胞参数 c
13.1093
Å
α 角
89.52
°
β 角
95.73
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Be2Cd2H5
Be
2.00 · 22.2%
Cd
2.00 · 22.2%
H
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.2788
eV/atom
形成能
0.1659
eV/atom
校正后总能量
-24.0048
eV
原始总能量
-24.0048
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8520
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1591_spg6

分解产物

CdH4 Cd BeH2

计算时间

2024-02-10 14:34:48

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: agm007342035).

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 agm007342035
data_agm007342035
_cell_length_a     2.78258
_cell_length_b     2.79477
_cell_length_c     13.10925
_cell_angle_alpha  89.51570
_cell_angle_beta   95.72811
_cell_angle_gamma  89.97584
_cell_volume       101.43366
_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
  Be1 Be 0.19057 0.89058 0.74816 1.00000
  Be2 Be 0.39226 0.88904 0.22096 1.00000
  Cd1 Cd 0.30251 0.37505 0.00062 1.00000
  Cd2 Cd 0.48910 0.87619 0.47850 1.00000
  H1 H 0.21409 0.38845 0.79865 1.00000
  H2 H 0.36722 0.39060 0.17037 1.00000
  H3 H 0.44778 0.89010 0.32983 1.00000
  H4 H 0.66727 0.89218 0.69928 1.00000
  H5 H 0.87352 0.88720 0.18078 1.00000
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