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Ba2H2Au

Alexandria ALEX

Alex-ID: agm006451273 · 空间群: C2/c (#15)

基础信息

化学式
Ba2H2Au
Alex-ID
agm006451273
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
258.23
ų
晶胞参数 a
6.6957
Å
晶胞参数 b
6.6957
Å
晶胞参数 c
7.6407
Å
α 角
60.30
°
β 角
60.30
°
γ 角
73.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2H2Au
Ba
4.00 · 40.0%
H
4.00 · 40.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0870
eV/atom
形成能
-0.5544
eV/atom
校正后总能量
-32.7490
eV
原始总能量
-32.7490
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0586
eV
费米能级态密度
5.7469
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C2_14_spg70

分解产物

BaH2 BaAu

计算时间

2024-02-26 16:59:56

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: agm006451273).

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 agm006451273
data_agm006451273
_cell_length_a     6.69567
_cell_length_b     6.69567
_cell_length_c     7.64071
_cell_angle_alpha  60.29660
_cell_angle_beta   60.29660
_cell_angle_gamma  73.99176
_cell_volume       258.23458
_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 0.35043 0.99227 0.80400 1.00000
  Ba2 Ba 0.99227 0.35043 0.30400 1.00000
  Ba3 Ba 0.00773 0.64957 0.69600 1.00000
  Ba4 Ba 0.64957 0.00773 0.19600 1.00000
  H1 H 0.97890 0.76511 0.99299 1.00000
  H2 H 0.76511 0.97890 0.49299 1.00000
  H3 H 0.02110 0.23489 0.00701 1.00000
  H4 H 0.23489 0.02110 0.50701 1.00000
  Au1 Au 0.54508 0.45492 0.75000 1.00000
  Au2 Au 0.45492 0.54508 0.25000 1.00000
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