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CaBeH5

Alexandria ALEX

Alex-ID: agm095480128 · 空间群: Amm2 (#38)

基础信息

化学式
CaBeH5
Alex-ID
agm095480128
元素数
3
位点数
14
空间群
Amm2 (#38)
晶系
orthorhombic
体积
138.03
ų
晶胞参数 a
4.8087
Å
晶胞参数 b
4.8065
Å
晶胞参数 c
6.8865
Å
α 角
89.94
°
β 角
89.87
°
γ 角
60.13
°

组成

元素组成(原子分数)
组成信息
化学式
CaBeH5
Ca
2.00 · 14.3%
Be
2.00 · 14.3%
H
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1350
eV/atom
形成能
-0.2907
eV/atom
校正后总能量
-47.9237
eV
原始总能量
-47.9237
eV

电子结构

间接带隙
1.5085
eV
直接带隙
1.5085
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_2579_spg38

分解产物

BeH2 CaH10 CaBeH4

计算时间

2025-05-26 23:48:23

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: agm095480128).

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 agm095480128
data_agm095480128
_cell_length_a     4.80874
_cell_length_b     4.80650
_cell_length_c     6.88646
_cell_angle_alpha  89.93908
_cell_angle_beta   89.86800
_cell_angle_gamma  60.13158
_cell_volume       138.02558
_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 0.88904 0.86271 0.92866 1.00000
  Ca2 Ca 0.88692 0.86921 0.42856 1.00000
  Be1 Be 0.55362 0.53509 0.75377 1.00000
  Be2 Be 0.55303 0.53503 0.10348 1.00000
  H1 H 0.26216 0.29031 0.92797 1.00000
  H2 H 0.71738 0.69065 0.18546 1.00000
  H3 H 0.71412 0.69520 0.67227 1.00000
  H4 H 0.21914 0.20195 0.48413 1.00000
  H5 H 0.23247 0.70349 0.18418 1.00000
  H6 H 0.10131 0.28537 0.92875 1.00000
  H7 H 0.22046 0.20168 0.37309 1.00000
  H8 H 0.71153 0.21515 0.67248 1.00000
  H9 H 0.23365 0.69899 0.67247 1.00000
  H10 H 0.70516 0.21515 0.18472 1.00000
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