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GdMn2O4

Alexandria ALEX

Alex-ID: agm005264604 · 空间群: C2/m (#12)

基础信息

化学式
GdMn2O4
Alex-ID
agm005264604
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
189.27
ų
晶胞参数 a
6.5224
Å
晶胞参数 b
6.5224
Å
晶胞参数 c
6.2880
Å
α 角
61.85
°
β 角
61.85
°
γ 角
57.00
°

组成

元素组成(原子分数)
组成信息
化学式
GdMn2O4
Gd
2.00 · 14.3%
Mn
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-2.5925
eV/atom
校正后总能量
-140.8006
eV
原始总能量
-128.4589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
3.7375
总磁矩
-14.0173
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

GdMnO3 MnO

计算时间

2023-05-06 19:44:18.410518

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: agm005264604).

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 agm005264604
data_agm005264604
_cell_length_a     6.52239
_cell_length_b     6.52239
_cell_length_c     6.28799
_cell_angle_alpha  61.84616
_cell_angle_beta   61.84616
_cell_angle_gamma  57.00303
_cell_volume       189.27268
_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 0.12461 0.12461 0.11012 1.00000
  Gd2 Gd 0.87539 0.87539 0.88988 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  O1 O 0.73179 0.73179 0.29956 1.00000
  O2 O 0.75231 0.75231 0.71643 1.00000
  O3 O 0.29094 0.73029 0.76549 1.00000
  O4 O 0.73029 0.29094 0.76549 1.00000
  O5 O 0.26821 0.26821 0.70044 1.00000
  O6 O 0.24769 0.24769 0.28357 1.00000
  O7 O 0.70906 0.26971 0.23451 1.00000
  O8 O 0.26971 0.70906 0.23451 1.00000
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