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BaH2Au

Alexandria ALEX

Alex-ID: agm005690622 · 空间群: P2_1/c (#14)

基础信息

化学式
BaH2Au
Alex-ID
agm005690622
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
299.37
ų
晶胞参数 a
4.9699
Å
晶胞参数 b
7.1698
Å
晶胞参数 c
8.4049
Å
α 角
90.00
°
β 角
91.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaH2Au
Ba
4.00 · 25.0%
H
8.00 · 50.0%
Au
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-0.4983
eV/atom
校正后总能量
-54.6913
eV
原始总能量
-54.6913
eV

电子结构

间接带隙
1.0685
eV
直接带隙
1.6499
eV
费米能级态密度
-0.0032
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8777_spg14

分解产物

Ba2(H2Au)3 BaH2 BaAu2

计算时间

2023-07-09 21:06:21.445135

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: agm005690622).

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 agm005690622
data_agm005690622
_cell_length_a     4.96993
_cell_length_b     7.16979
_cell_length_c     8.40485
_cell_angle_alpha  90.00000
_cell_angle_beta   91.61770
_cell_angle_gamma  90.00000
_cell_volume       299.37369
_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 0.76531 0.86486 0.83644 1.00000
  Ba2 Ba 0.23469 0.36486 0.66356 1.00000
  Ba3 Ba 0.23469 0.13514 0.16356 1.00000
  Ba4 Ba 0.76531 0.63514 0.33644 1.00000
  H1 H 0.06723 0.76776 0.09930 1.00000
  H2 H 0.93277 0.26776 0.40070 1.00000
  H3 H 0.93277 0.23224 0.90070 1.00000
  H4 H 0.06723 0.73224 0.59930 1.00000
  H5 H 0.28152 0.03584 0.83855 1.00000
  H6 H 0.28152 0.46416 0.33855 1.00000
  H7 H 0.71848 0.96416 0.16145 1.00000
  H8 H 0.71848 0.53584 0.66145 1.00000
  Au1 Au 0.30067 0.60860 0.04590 1.00000
  Au2 Au 0.69933 0.39140 0.95410 1.00000
  Au3 Au 0.69933 0.10860 0.45410 1.00000
  Au4 Au 0.30067 0.89140 0.54590 1.00000
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