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BaAg2H7

Alexandria ALEX

Alex-ID: agm006200467 · 空间群: P1 (#1)

基础信息

化学式
BaAg2H7
Alex-ID
agm006200467
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
121.40
ų
晶胞参数 a
7.0933
Å
晶胞参数 b
7.0048
Å
晶胞参数 c
5.9617
Å
α 角
130.59
°
β 角
32.66
°
γ 角
123.22
°

组成

元素组成(原子分数)
组成信息
化学式
BaAg2H7
H
7.00 · 70.0%
Ba
1.00 · 10.0%
Ag
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1363
eV/atom
形成能
-0.0397
eV/atom
校正后总能量
-30.7007
eV
原始总能量
-30.7007
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.8523
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_595_spg2

分解产物

H2 Ag BaH2

计算时间

2023-10-15 10:15:25

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: agm006200467).

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 agm006200467
data_agm006200467
_cell_length_a     7.09327
_cell_length_b     7.00482
_cell_length_c     5.96172
_cell_angle_alpha  130.58855
_cell_angle_beta   32.66200
_cell_angle_gamma  123.21897
_cell_volume       121.40156
_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
  H1 H 0.96818 0.98043 0.36748 1.00000
  H2 H 0.96796 0.88982 0.79913 1.00000
  H3 H 0.46556 0.53933 0.83850 1.00000
  H4 H 0.91547 0.31373 0.43387 1.00000
  H5 H 0.46725 0.67952 0.41864 1.00000
  H6 H 0.46796 0.06145 0.20630 1.00000
  H7 H 0.07410 0.40061 0.33111 1.00000
  Ba1 Ba 0.96736 0.41317 0.99621 1.00000
  Ag1 Ag 0.46952 0.94859 0.82598 1.00000
  Ag2 Ag 0.46903 0.83074 0.25095 1.00000
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