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Sc5InO3

Alexandria ALEX

Alex-ID: agm072809060 · 空间群: P6/mmm (#191)

基础信息

化学式
Sc5InO3
Alex-ID
agm072809060
元素数
3
位点数
9
空间群
P6/mmm (#191)
晶系
hexagonal
体积
144.26
ų
晶胞参数 a
5.2324
Å
晶胞参数 b
5.2324
Å
晶胞参数 c
6.0842
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc5InO3
Sc
5.00 · 55.6%
In
1.00 · 11.1%
O
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2006
eV/atom
形成能
-2.1670
eV/atom
校正后总能量
-68.8046
eV
原始总能量
-66.6978
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.2937
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1064_spg191

分解产物

Sc3InO Sc Sc2O3

计算时间

2024-09-24 16:27:36.672203

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: agm072809060).

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 agm072809060
data_agm072809060
_cell_length_a     5.23239
_cell_length_b     5.23239
_cell_length_c     6.08420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.25632
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.66667 0.33333 0.74780 1.00000
  Sc3 Sc 0.33333 0.66667 0.25220 1.00000
  Sc4 Sc 0.33333 0.66667 0.74780 1.00000
  Sc5 Sc 0.66667 0.33333 0.25220 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
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