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MnGaBrO2

Alexandria ALEX

Alex-ID: agm005014373 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
MnGaBrO2
Alex-ID
agm005014373
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
183.92
ų
晶胞参数 a
4.0040
Å
晶胞参数 b
6.4574
Å
晶胞参数 c
7.1144
Å
α 角
88.96
°
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
MnGaBrO2
Mn
2.00 · 20.0%
Ga
2.00 · 20.0%
Br
2.00 · 20.0%
O
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0888
eV/atom
形成能
-1.7378
eV/atom
校正后总能量
-64.9547
eV
原始总能量
-58.7838
eV

电子结构

间接带隙
1.3783
eV
直接带隙
2.1937
eV
费米能级态密度
-0.0001
总磁矩
10.0000
μB

其他信息

原型 ID

ABCD2_29_spg11

分解产物

Mn(GaO2)2 Mn7Br12O Ga2O3

计算时间

2022-08-04 13:31:24.615080

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: agm005014373).

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 agm005014373
data_agm005014373
_cell_length_a     4.00403
_cell_length_b     6.45739
_cell_length_c     7.11439
_cell_angle_alpha  88.96319
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.91660
_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
  Mn1 Mn 0.75000 0.16801 0.58702 1.00000
  Mn2 Mn 0.25000 0.83199 0.41298 1.00000
  Ga1 Ga 0.25000 0.94645 0.85535 1.00000
  Ga2 Ga 0.75000 0.05355 0.14465 1.00000
  Br1 Br 0.75000 0.41134 0.26038 1.00000
  Br2 Br 0.25000 0.58866 0.73962 1.00000
  O1 O 0.75000 0.00988 0.88131 1.00000
  O2 O 0.25000 0.99012 0.11869 1.00000
  O3 O 0.25000 0.08956 0.62202 1.00000
  O4 O 0.75000 0.91044 0.37798 1.00000
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