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AuBrO

Alexandria ALEX

Alex-ID: agm005655088 · 空间群: Fddd (#70)

基础信息

化学式
AuBrO
Alex-ID
agm005655088
元素数
3
位点数
12
空间群
Fddd (#70)
晶系
orthorhombic
体积
284.71
ų
晶胞参数 a
7.0946
Å
晶胞参数 b
7.0946
Å
晶胞参数 c
8.2170
Å
α 角
123.92
°
β 角
123.92
°
γ 角
72.99
°

组成

元素组成(原子分数)
组成信息
化学式
AuBrO
Au
4.00 · 33.3%
Br
4.00 · 33.3%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1582
eV/atom
形成能
-0.1476
eV/atom
校正后总能量
-41.4053
eV
原始总能量
-38.5961
eV

电子结构

间接带隙
0.0258
eV
直接带隙
0.0896
eV
费米能级态密度
7.0597
总磁矩
0.0568
μB

其他信息

原型 ID

ABC_9988_spg70

分解产物

AuBr3 Au2O3

计算时间

2023-06-18 03:52:10.709714

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: agm005655088).

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 agm005655088
data_agm005655088
_cell_length_a     7.09456
_cell_length_b     7.09458
_cell_length_c     8.21701
_cell_angle_alpha  123.91642
_cell_angle_beta   123.91639
_cell_angle_gamma  72.99090
_cell_volume       284.71186
_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
  Au1 Au 0.87500 0.12500 0.25000 1.00000
  Au2 Au 0.87500 0.62500 0.75000 1.00000
  Au3 Au 0.87500 0.12500 0.75000 1.00000
  Au4 Au 0.37500 0.12500 0.25000 1.00000
  Br1 Br 0.29229 0.70771 1.00000 1.00000
  Br2 Br 0.70771 0.29229 0.00000 1.00000
  Br3 Br 0.45771 0.54229 0.50000 1.00000
  Br4 Br 0.04229 0.95771 0.50000 1.00000
  O1 O 0.95167 0.45167 0.50000 1.00000
  O2 O 0.20167 0.20167 0.00000 1.00000
  O3 O 0.54833 0.04833 0.50000 1.00000
  O4 O 0.79833 0.79833 1.00000 1.00000
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