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Ba3AgH

Alexandria ALEX

Alex-ID: agm003708002 · 空间群: P2_1/m (#11)

基础信息

化学式
Ba3AgH
Alex-ID
agm003708002
元素数
3
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
378.39
ų
晶胞参数 a
4.4368
Å
晶胞参数 b
9.0045
Å
晶胞参数 c
9.6842
Å
α 角
102.04
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3AgH
Ba
6.00 · 60.0%
Ag
2.00 · 20.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0723
eV/atom
形成能
-0.2135
eV/atom
校正后总能量
-25.8538
eV
原始总能量
-25.8538
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
9.2838
总磁矩
0.1859
μB

其他信息

原型 ID

ABC3_5686_spg11

分解产物

Ba3Ag2 Ba BaH2

计算时间

2022-04-15 23:32:05.399875

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: agm003708002).

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 agm003708002
data_agm003708002
_cell_length_a     4.43684
_cell_length_b     9.00448
_cell_length_c     9.68419
_cell_angle_alpha  102.03590
_cell_angle_beta   89.99993
_cell_angle_gamma  89.99993
_cell_volume       378.39258
_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 0.75001 0.61730 0.36415 1.00000
  Ba2 Ba 0.24999 0.38270 0.63585 1.00000
  Ba3 Ba 0.74999 0.26626 0.97517 1.00000
  Ba4 Ba 0.25000 0.93731 0.66409 1.00000
  Ba5 Ba 0.25001 0.73374 0.02483 1.00000
  Ba6 Ba 0.75000 0.06269 0.33591 1.00000
  Ag1 Ag 0.25000 0.32624 0.25677 1.00000
  Ag2 Ag 0.75000 0.67376 0.74323 1.00000
  H1 H 0.25001 0.83484 0.34525 1.00000
  H2 H 0.74999 0.16516 0.65475 1.00000
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