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GdCd3O4

Alexandria ALEX

Alex-ID: agm002228958 · 空间群: Cmmm (#65)

基础信息

化学式
GdCd3O4
Alex-ID
agm002228958
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
118.16
ų
晶胞参数 a
3.5077
Å
晶胞参数 b
5.9556
Å
晶胞参数 c
5.9556
Å
α 角
108.25
°
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
GdCd3O4
Gd
1.00 · 12.5%
O
4.00 · 50.0%
Cd
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1522
eV/atom
形成能
-1.9192
eV/atom
校正后总能量
-52.0382
eV
原始总能量
-49.2290
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
1.1611
总磁矩
6.9816
μB

其他信息

原型 ID

AB3C4_12_spg65

分解产物

CdO Cd Gd2O3

计算时间

2018-07-04 16:49:14

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: agm002228958).

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 agm002228958
data_agm002228958
_cell_length_a     3.50774
_cell_length_b     5.95563
_cell_length_c     5.95563
_cell_angle_alpha  108.24549
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       118.16241
_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 0.00000 0.49994 0.49994 1.00000
  O1 O 0.00000 0.25495 0.74500 1.00000
  O2 O 0.50000 0.27547 0.27547 1.00000
  O3 O 0.50000 0.72428 0.72428 1.00000
  O4 O 0.00000 0.74500 0.25495 1.00000
  Cd1 Cd 0.50000 0.50017 0.00005 1.00000
  Cd2 Cd 0.50000 0.00005 0.50017 1.00000
  Cd3 Cd 0.00000 0.00008 0.00008 1.00000
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