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CaH6

Alexandria ALEX

Alex-ID: agm094835009 · 空间群: Cc (#9)

基础信息

化学式
CaH6
Alex-ID
agm094835009
元素数
2
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
117.15
ų
晶胞参数 a
4.4358
Å
晶胞参数 b
4.4359
Å
晶胞参数 c
6.7303
Å
α 角
106.60
°
β 角
106.64
°
γ 角
99.45
°

组成

元素组成(原子分数)
组成信息
化学式
CaH6
Ca
2.00 · 14.3%
H
12.00 · 85.7%

能量与稳定性

凸包上方能量
0.0920
eV/atom
形成能
-0.2368
eV/atom
校正后总能量
-46.1965
eV
原始总能量
-46.1965
eV

电子结构

间接带隙
3.2512
eV
直接带隙
3.4526
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB6_38_spg15

分解产物

CaH10 CaH2

计算时间

2025-05-27 01:10:26

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: agm094835009).

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 agm094835009
data_agm094835009
_cell_length_a     4.43577
_cell_length_b     4.43592
_cell_length_c     6.73035
_cell_angle_alpha  106.59683
_cell_angle_beta   106.64096
_cell_angle_gamma  99.45352
_cell_volume       117.15142
_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 0.59446 0.58660 0.00016 1.00000
  Ca2 Ca 0.83618 0.34404 0.50002 1.00000
  H1 H 0.29163 0.97689 0.22270 1.00000
  H2 H 0.68044 0.15138 0.12063 1.00000
  H3 H 0.76284 0.07537 0.77444 1.00000
  H4 H 0.03564 0.56024 0.88006 1.00000
  H5 H 0.81026 0.78561 0.38018 1.00000
  H6 H 0.32605 0.51327 0.27440 1.00000
  H7 H 0.40113 0.43006 0.62052 1.00000
  H8 H 0.22727 0.04232 0.72302 1.00000
  H9 H 0.22748 0.98918 0.82181 1.00000
  H10 H 0.64663 0.92104 0.68027 1.00000
  H11 H 0.17169 0.39669 0.18038 1.00000
  H12 H 0.23830 0.97731 0.32142 1.00000
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