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CaHo(GaH4)2

Alexandria ALEX

Alex-ID: agm098301721 · 空间群: C2 (#5)

基础信息

化学式
CaHo(GaH4)2
Alex-ID
agm098301721
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
138.18
ų
晶胞参数 a
4.6995
Å
晶胞参数 b
4.6995
Å
晶胞参数 c
7.0545
Å
α 角
70.36
°
β 角
109.64
°
γ 角
95.72
°

组成

元素组成(原子分数)
组成信息
化学式
CaHo(GaH4)2
Ca
1.00 · 8.3%
Ho
1.00 · 8.3%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1884
eV/atom
形成能
-0.2371
eV/atom
校正后总能量
-41.4018
eV
原始总能量
-41.4018
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
1.9497
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_343_spg12

分解产物

CaH10 HoH3 Ca(GaH)2 Ga

计算时间

2025-04-29 18:11:27

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: agm098301721).

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 agm098301721
data_agm098301721
_cell_length_a     4.69952
_cell_length_b     4.69952
_cell_length_c     7.05450
_cell_angle_alpha  70.35562
_cell_angle_beta   109.64438
_cell_angle_gamma  95.71630
_cell_volume       138.17798
_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 0.84147 0.84147 0.50000 1.00000
  Ho1 Ho 0.10114 0.10114 0.00000 1.00000
  Ga1 Ga 0.47215 0.26496 0.70624 1.00000
  Ga2 Ga 0.26496 0.47215 0.29376 1.00000
  H1 H 0.98682 0.22389 0.26162 1.00000
  H2 H 0.22389 0.98682 0.73838 1.00000
  H3 H 0.46979 0.17129 0.27061 1.00000
  H4 H 0.74526 0.96418 0.75547 1.00000
  H5 H 0.96418 0.74526 0.24453 1.00000
  H6 H 0.17129 0.46979 0.72939 1.00000
  H7 H 0.61131 0.16299 0.98187 1.00000
  H8 H 0.16299 0.61131 0.01813 1.00000
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