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GaMo2H7

Alexandria ALEX

Alex-ID: agm006201010 · 空间群: R-3m (#166)

基础信息

化学式
GaMo2H7
Alex-ID
agm006201010
元素数
3
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
75.20
ų
晶胞参数 a
3.5028
Å
晶胞参数 b
3.5029
Å
晶胞参数 c
7.3517
Å
α 角
103.72
°
β 角
76.28
°
γ 角
119.91
°

组成

元素组成(原子分数)
组成信息
化学式
GaMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
Ga
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.3063
eV/atom
形成能
0.2534
eV/atom
校正后总能量
-44.8359
eV
原始总能量
-44.8359
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
1.9221
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_484_spg166

分解产物

Mo2H3 Ga4Mo H2

计算时间

2023-11-18 17:41:34

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: agm006201010).

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 agm006201010
data_agm006201010
_cell_length_a     3.50282
_cell_length_b     3.50294
_cell_length_c     7.35165
_cell_angle_alpha  103.71979
_cell_angle_beta   76.27850
_cell_angle_gamma  119.91459
_cell_volume       75.19564
_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
  H1 H 0.02687 0.79687 0.33061 1.00000
  H2 H 0.91955 0.91439 0.66301 1.00000
  H3 H 0.41452 0.40941 0.66304 1.00000
  H4 H 0.02743 0.30154 0.32989 1.00000
  H5 H 0.47305 0.85629 0.49683 1.00000
  H6 H 0.53200 0.30204 0.33058 1.00000
  H7 H 0.91919 0.40979 0.66370 1.00000
  Mo1 Mo 0.38957 0.93934 0.74865 1.00000
  Mo2 Mo 0.55693 0.77202 0.24499 1.00000
  Ga1 Ga 0.97329 0.35569 0.99686 1.00000
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