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GdBrO2

Alexandria ALEX

Alex-ID: agm005491198 · 空间群: P2_1/m (#11)

基础信息

化学式
GdBrO2
Alex-ID
agm005491198
元素数
3
位点数
8
空间群
P2_1/m (#11)
晶系
monoclinic
体积
140.46
ų
晶胞参数 a
4.2590
Å
晶胞参数 b
5.2344
Å
晶胞参数 c
7.0606
Å
α 角
63.17
°
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
GdBrO2
Gd
2.00 · 25.0%
Br
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2182
eV/atom
形成能
-2.2842
eV/atom
校正后总能量
-69.6138
eV
原始总能量
-66.8046
eV

电子结构

间接带隙
1.8365
eV
直接带隙
1.8572
eV
费米能级态密度
0.0000
总磁矩
13.9824
μB

其他信息

原型 ID

ABC2_1000_spg11

分解产物

Br2O Gd2O3

计算时间

2023-03-19 03:25:25.331361

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: agm005491198).

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 agm005491198
data_agm005491198
_cell_length_a     4.25903
_cell_length_b     5.23440
_cell_length_c     7.06057
_cell_angle_alpha  63.16933
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       140.45919
_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
  Gd1 Gd 0.75000 0.83984 0.34850 1.00000
  Gd2 Gd 0.25000 0.16016 0.65150 1.00000
  Br1 Br 0.75000 0.30966 0.90945 1.00000
  Br2 Br 0.25000 0.69034 0.09055 1.00000
  O1 O 0.75000 0.30403 0.45397 1.00000
  O2 O 0.25000 0.69597 0.54603 1.00000
  O3 O 0.75000 0.99814 0.62170 1.00000
  O4 O 0.25000 0.00186 0.37830 1.00000
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