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GdScO3

Alexandria ALEX

Alex-ID: agm003224176 · 空间群: Pnma (#62)

基础信息

化学式
GdScO3
Alex-ID
agm003224176
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
256.13
ų
晶胞参数 a
5.5196
Å
晶胞参数 b
5.7868
Å
晶胞参数 c
8.0189
Å
α 角
90.00
°
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
GdScO3
Gd
4.00 · 20.0%
Sc
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-3.9218
eV/atom
校正后总能量
-219.5847
eV
原始总能量
-211.1572
eV

电子结构

间接带隙
3.1543
eV
直接带隙
3.1543
eV
费米能级态密度
0.0000
总磁矩
27.9123
μB

其他信息

原型 ID

ABC3_7_spg63

分解产物

Sc2O3 Gd2O3

计算时间

2021-12-08 02:18:38.023057

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: agm003224176).

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 agm003224176
data_agm003224176
_cell_length_a     5.51956
_cell_length_b     5.78685
_cell_length_c     8.01889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.13028
_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 0.98151 0.05981 0.75000 1.00000
  Gd2 Gd 0.48151 0.44019 0.25000 1.00000
  Gd3 Gd 0.51849 0.55981 0.75000 1.00000
  Gd4 Gd 0.01849 0.94019 0.25000 1.00000
  Sc1 Sc 0.00000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  O1 O 0.69373 0.30416 0.56511 1.00000
  O2 O 0.19373 0.19584 0.43489 1.00000
  O3 O 0.80627 0.80416 0.93489 1.00000
  O4 O 0.30627 0.69584 0.06511 1.00000
  O5 O 0.30627 0.69584 0.43489 1.00000
  O6 O 0.80627 0.80416 0.56511 1.00000
  O7 O 0.19373 0.19584 0.06511 1.00000
  O8 O 0.69373 0.30416 0.93489 1.00000
  O9 O 0.87607 0.55194 0.25000 1.00000
  O10 O 0.37607 0.94806 0.75000 1.00000
  O11 O 0.62393 0.05194 0.25000 1.00000
  O12 O 0.12393 0.44806 0.75000 1.00000
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