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Ba2YAuO5

Alexandria ALEX

Alex-ID: agm005150153 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Ba2YAuO5
Alex-ID
agm005150153
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
310.75
ų
晶胞参数 a
3.6423
Å
晶胞参数 b
7.2794
Å
晶胞参数 c
12.1051
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.49
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2YAuO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Au
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1844
eV/atom
形成能
-2.4531
eV/atom
校正后总能量
-120.9091
eV
原始总能量
-113.8862
eV

电子结构

间接带隙
0.4615
eV
直接带隙
0.4981
eV
费米能级态密度
-0.1609
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_220_spg36

分解产物

Ba(AuO2)2 Ba5(AuO4)2 Y2O3

计算时间

2023-01-17 17:06:36.117083

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: agm005150153).

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 agm005150153
data_agm005150153
_cell_length_a     3.64232
_cell_length_b     7.27936
_cell_length_c     12.10511
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.48823
_cell_volume       310.74563
_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 0.85013 0.70027 0.79924 1.00000
  Ba2 Ba 0.09215 0.18430 0.68224 1.00000
  Ba3 Ba 0.14987 0.29973 0.29924 1.00000
  Ba4 Ba 0.90785 0.81570 0.18224 1.00000
  Y1 Y 0.79187 0.58374 0.52245 1.00000
  Y2 Y 0.20813 0.41626 0.02245 1.00000
  Au1 Au 0.52147 0.04295 0.94566 1.00000
  Au2 Au 0.47853 0.95705 0.44566 1.00000
  O1 O 0.37618 0.75235 0.98532 1.00000
  O2 O 0.66623 0.33247 0.89843 1.00000
  O3 O 0.48312 0.96623 0.78108 1.00000
  O4 O 0.27036 0.54073 0.63716 1.00000
  O5 O 0.93847 0.87695 0.57241 1.00000
  O6 O 0.62382 0.24765 0.48532 1.00000
  O7 O 0.33377 0.66753 0.39843 1.00000
  O8 O 0.51688 0.03377 0.28108 1.00000
  O9 O 0.72964 0.45927 0.13716 1.00000
  O10 O 0.06153 0.12305 0.07241 1.00000
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