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BaZnGa2Au

Alexandria ALEX

Alex-ID: agm048209458 · 空间群: Imm2 (#44)

基础信息

化学式
BaZnGa2Au
Alex-ID
agm048209458
元素数
4
位点数
5
空间群
Imm2 (#44)
晶系
orthorhombic
体积
115.83
ų
晶胞参数 a
6.4144
Å
晶胞参数 b
6.4144
Å
晶胞参数 c
6.4144
Å
α 角
138.04
°
β 角
138.44
°
γ 角
60.54
°

组成

元素组成(原子分数)
组成信息
化学式
BaZnGa2Au
Ba
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%
Au
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0095
eV/atom
形成能
-0.4743
eV/atom
校正后总能量
-14.9085
eV
原始总能量
-14.9085
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
2.4104
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_2166_spg1

分解产物

Ba(ZnAu)2 Ba4Zn51 BaGaAu BaGa3Au

计算时间

2025-01-17 14:21:14

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: agm048209458).

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 agm048209458
data_agm048209458
_cell_length_a     6.41439
_cell_length_b     6.41439
_cell_length_c     6.41439
_cell_angle_alpha  138.03704
_cell_angle_beta   138.43707
_cell_angle_gamma  60.54073
_cell_volume       115.82979
_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 0.55510 0.55510 0.00000 1.00000
  Zn1 Zn 0.81248 0.31248 0.50000 1.00000
  Ga1 Ga 0.30493 0.80493 0.50000 1.00000
  Ga2 Ga 0.93599 0.93599 1.00000 1.00000
  Au1 Au 0.17939 0.17939 0.00000 1.00000
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