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CaH4Au

Alexandria ALEX

Alex-ID: agm005771820 · 空间群: Immm (#71)

基础信息

化学式
CaH4Au
Alex-ID
agm005771820
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
66.52
ų
晶胞参数 a
4.0918
Å
晶胞参数 b
4.5853
Å
晶胞参数 c
4.5853
Å
α 角
63.70
°
β 角
64.54
°
γ 角
64.54
°

组成

元素组成(原子分数)
组成信息
化学式
CaH4Au
Ca
1.00 · 16.7%
H
4.00 · 66.7%
Au
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1316
eV/atom
形成能
-0.2527
eV/atom
校正后总能量
-19.7545
eV
原始总能量
-19.7545
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
1.3831
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1697_spg71

分解产物

CaH10 CaH2 Ca2Au7

计算时间

2023-07-10 00:00:35.033737

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: agm005771820).

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 agm005771820
data_agm005771820
_cell_length_a     4.09177
_cell_length_b     4.58527
_cell_length_c     4.58527
_cell_angle_alpha  63.70346
_cell_angle_beta   64.53629
_cell_angle_gamma  64.53618
_cell_volume       66.51612
_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 0.00182 0.50271 0.49870 1.00000
  H1 H 0.67946 0.08309 0.57180 1.00000
  H2 H 0.32432 0.92234 0.42560 1.00000
  H3 H 0.32429 0.42961 0.91833 1.00000
  H4 H 0.67944 0.57581 0.07908 1.00000
  Au1 Au 0.50185 0.00271 0.99870 1.00000
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