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CeGaH4

Alexandria ALEX

Alex-ID: agm093786554 · 空间群: P1 (#1)

基础信息

化学式
CeGaH4
Alex-ID
agm093786554
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
127.04
ų
晶胞参数 a
4.1273
Å
晶胞参数 b
6.1918
Å
晶胞参数 c
6.3149
Å
α 角
120.58
°
β 角
88.78
°
γ 角
111.04
°

组成

元素组成(原子分数)
组成信息
化学式
CeGaH4
Ce
2.00 · 16.7%
Ga
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0919
eV/atom
形成能
-0.3209
eV/atom
校正后总能量
-47.6949
eV
原始总能量
-47.6949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.5181
总磁矩
1.0668
μB

其他信息

原型 ID

ABC4_22_spg109

分解产物

GaH6 CeH3 Ga

计算时间

2025-05-26 22:36:41

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: agm093786554).

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 agm093786554
data_agm093786554
_cell_length_a     4.12727
_cell_length_b     6.19183
_cell_length_c     6.31493
_cell_angle_alpha  120.57639
_cell_angle_beta   88.78183
_cell_angle_gamma  111.03610
_cell_volume       127.04018
_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
  Ce1 Ce 0.34715 0.55019 0.27767 1.00000
  Ce2 Ce 0.77550 0.38798 0.71571 1.00000
  Ga1 Ga 0.04582 0.95130 0.73922 1.00000
  Ga2 Ga 0.61002 0.98596 0.09578 1.00000
  H1 H 0.20102 0.73246 0.05971 1.00000
  H2 H 0.79140 0.43032 0.08708 1.00000
  H3 H 0.24068 0.32643 0.85972 1.00000
  H4 H 0.72584 0.72724 0.07827 1.00000
  H5 H 0.32676 0.96406 0.52587 1.00000
  H6 H 0.79038 0.96542 0.53144 1.00000
  H7 H 0.85967 0.57617 0.47752 1.00000
  H8 H 0.28576 0.40247 0.55203 1.00000
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