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BaNaGaH6

Alexandria ALEX

Alex-ID: agm097791970 · 空间群: P1 (#1)

基础信息

化学式
BaNaGaH6
Alex-ID
agm097791970
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
125.62
ų
晶胞参数 a
4.3569
Å
晶胞参数 b
4.5803
Å
晶胞参数 c
7.5769
Å
α 角
70.87
°
β 角
96.04
°
γ 角
118.25
°

组成

元素组成(原子分数)
组成信息
化学式
BaNaGaH6
Ba
1.00 · 11.1%
Na
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0486
eV/atom
形成能
-0.2780
eV/atom
校正后总能量
-28.2112
eV
原始总能量
-28.2112
eV

电子结构

间接带隙
1.9774
eV
直接带隙
2.8123
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_126_spg5

分解产物

BaGaH5 NaH

计算时间

2025-04-28 18:03:15

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: agm097791970).

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 agm097791970
data_agm097791970
_cell_length_a     4.35687
_cell_length_b     4.58034
_cell_length_c     7.57689
_cell_angle_alpha  70.87417
_cell_angle_beta   96.04287
_cell_angle_gamma  118.24657
_cell_volume       125.62076
_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
  Ba1 Ba 0.78745 0.06431 0.03622 1.00000
  Na1 Na 0.39109 0.26686 0.39093 1.00000
  Ga1 Ga 0.64438 0.72220 0.65777 1.00000
  H1 H 0.45111 0.37899 0.08347 1.00000
  H2 H 0.11592 0.63604 0.22299 1.00000
  H3 H 0.58425 0.02904 0.67489 1.00000
  H4 H 0.29426 0.36378 0.69742 1.00000
  H5 H 0.78705 0.83706 0.44421 1.00000
  H6 H 0.94449 0.70174 0.79211 1.00000
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