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Na2ScGaH8

Alexandria ALEX

Alex-ID: agm007259783 · 空间群: P1 (#1)

基础信息

化学式
Na2ScGaH8
Alex-ID
agm007259783
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
131.47
ų
晶胞参数 a
3.5596
Å
晶胞参数 b
6.7134
Å
晶胞参数 c
6.6205
Å
α 角
120.70
°
β 角
89.44
°
γ 角
103.04
°

组成

元素组成(原子分数)
组成信息
化学式
Na2ScGaH8
Na
2.00 · 16.7%
Sc
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1200
eV/atom
形成能
-0.2293
eV/atom
校正后总能量
-40.6679
eV
原始总能量
-40.6679
eV

电子结构

间接带隙
1.8147
eV
直接带隙
2.6901
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1911_spg1

分解产物

NaH ScH3 NaGaH4

计算时间

2024-02-09 12:15:41

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: agm007259783).

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 agm007259783
data_agm007259783
_cell_length_a     3.55958
_cell_length_b     6.71335
_cell_length_c     6.62050
_cell_angle_alpha  120.70363
_cell_angle_beta   89.44115
_cell_angle_gamma  103.03563
_cell_volume       131.47142
_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
  Na1 Na 0.77696 0.47326 0.43889 1.00000
  Na2 Na 0.38279 0.49276 0.92719 1.00000
  Sc1 Sc 0.06789 0.96352 0.35266 1.00000
  Ga1 Ga 0.86743 0.03619 0.91412 1.00000
  H1 H 0.75745 0.28658 0.01156 1.00000
  H2 H 0.97310 0.69863 0.03389 1.00000
  H3 H 0.54357 0.79512 0.78909 1.00000
  H4 H 0.17548 0.10175 0.13220 1.00000
  H5 H 0.13330 0.03187 0.70258 1.00000
  H6 H 0.21330 0.32034 0.53711 1.00000
  H7 H 0.49966 0.74537 0.35903 1.00000
  H8 H 0.60912 0.05465 0.30168 1.00000
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