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Ba(H3Au)2

Alexandria ALEX

Alex-ID: agm097650751 · 空间群: Cmm2 (#35)

基础信息

化学式
Ba(H3Au)2
Alex-ID
agm097650751
元素数
3
位点数
9
空间群
Cmm2 (#35)
晶系
orthorhombic
体积
122.05
ų
晶胞参数 a
3.9425
Å
晶胞参数 b
3.9428
Å
晶胞参数 c
7.8518
Å
α 角
89.96
°
β 角
89.95
°
γ 角
90.11
°

组成

元素组成(原子分数)
组成信息
化学式
Ba(H3Au)2
Ba
1.00 · 11.1%
H
6.00 · 66.7%
Au
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1440
eV/atom
形成能
-0.1404
eV/atom
校正后总能量
-29.1795
eV
原始总能量
-29.1795
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0993
eV
费米能级态密度
0.5999
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_129_spg123

分解产物

Ba2(H2Au)3 H6Au

计算时间

2025-04-06 23:26:23

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: agm097650751).

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 agm097650751
data_agm097650751
_cell_length_a     3.94253
_cell_length_b     3.94281
_cell_length_c     7.85178
_cell_angle_alpha  89.96236
_cell_angle_beta   89.95285
_cell_angle_gamma  90.10730
_cell_volume       122.05264
_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 0.55625 0.66740 0.10962 1.00000
  H1 H 0.05616 0.16724 0.03759 1.00000
  H2 H 0.55576 0.16708 0.35932 1.00000
  H3 H 0.05583 0.66698 0.35942 1.00000
  H4 H 0.75916 0.46158 0.80021 1.00000
  H5 H 0.05459 0.16559 0.60334 1.00000
  H6 H 0.35108 0.87072 0.80017 1.00000
  Au1 Au 0.05538 0.16638 0.81671 1.00000
  Au2 Au 0.05580 0.16703 0.36363 1.00000
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