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ThSc(FeO3)2

Alexandria ALEX

Alex-ID: agm004952084 · 空间群: R3 (#146)

基础信息

化学式
ThSc(FeO3)2
Alex-ID
agm004952084
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
121.86
ų
晶胞参数 a
5.4275
Å
晶胞参数 b
5.4276
Å
晶胞参数 c
5.7129
Å
α 角
61.64
°
β 角
61.64
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
ThSc(FeO3)2
Th
1.00 · 10.0%
Sc
1.00 · 10.0%
Fe
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2617
eV/atom
形成能
-2.8327
eV/atom
校正后总能量
-88.7557
eV
原始总能量
-79.0760
eV

电子结构

间接带隙
2.6131
eV
直接带隙
2.6266
eV
费米能级态密度
0.0000
总磁矩
4.9358
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

Fe3O4 Sc2O3 ThO2 FeO

计算时间

2022-07-31 05:28:24.452421

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: agm004952084).

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 agm004952084
data_agm004952084
_cell_length_a     5.42747
_cell_length_b     5.42756
_cell_length_c     5.71293
_cell_angle_alpha  61.63802
_cell_angle_beta   61.63728
_cell_angle_gamma  59.99888
_cell_volume       121.85950
_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
  Th1 Th 0.29908 0.29908 0.10275 1.00000
  Sc1 Sc 0.81001 0.81001 0.56998 1.00000
  Fe1 Fe 0.51592 0.51592 0.45224 1.00000
  Fe2 Fe 0.01725 0.01726 0.94824 1.00000
  O1 O 0.66114 0.23314 0.24800 1.00000
  O2 O 0.23315 0.85771 0.24800 1.00000
  O3 O 0.85771 0.66116 0.24799 1.00000
  O4 O 0.40827 0.73084 0.73267 1.00000
  O5 O 0.73086 0.12822 0.73266 1.00000
  O6 O 0.12821 0.40827 0.73268 1.00000
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