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NaGa2H7

Alexandria ALEX

Alex-ID: agm006200965 · 空间群: P-1 (#2)

基础信息

化学式
NaGa2H7
Alex-ID
agm006200965
元素数
3
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
118.86
ų
晶胞参数 a
10.8049
Å
晶胞参数 b
3.1416
Å
晶胞参数 c
5.8253
Å
α 角
73.18
°
β 角
62.25
°
γ 角
42.97
°

组成

元素组成(原子分数)
组成信息
化学式
NaGa2H7
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Na
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0857
eV/atom
形成能
-0.0444
eV/atom
校正后总能量
-30.5000
eV
原始总能量
-30.5000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1779
eV
费米能级态密度
0.8347
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_564_spg12

分解产物

NaGaH6 GaH6 Ga

计算时间

2024-02-06 21:06:25

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: agm006200965).

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 agm006200965
data_agm006200965
_cell_length_a     10.80487
_cell_length_b     3.14164
_cell_length_c     5.82526
_cell_angle_alpha  73.18143
_cell_angle_beta   62.25484
_cell_angle_gamma  42.97314
_cell_volume       118.86074
_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 0.88779 0.35429 0.45137 1.00000
  H2 H 0.05865 0.33892 0.54326 1.00000
  H3 H 0.17997 0.35251 0.97362 1.00000
  H4 H 0.77848 0.58851 0.48394 1.00000
  H5 H 0.47330 0.86006 0.49659 1.00000
  H6 H 0.76663 0.36753 0.01976 1.00000
  H7 H 0.16773 0.11467 0.50922 1.00000
  Ga1 Ga 0.42604 0.81822 0.84269 1.00000
  Ga2 Ga 0.52056 0.90246 0.15042 1.00000
  Na1 Na 0.97324 0.36022 0.99729 1.00000
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