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MgTiO3

Alexandria ALEX

Alex-ID: agm015922643 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式
MgTiO3
Alex-ID
agm015922643
元素数
3
位点数
10
空间群
R3c (#161)
晶系
trigonal
体积
105.27
ų
晶胞参数 a
5.5001
Å
晶胞参数 b
5.5001
Å
晶胞参数 c
5.5001
Å
α 角
55.47
°
β 角
55.47
°
γ 角
55.47
°

组成

元素组成（原子分数）
组成信息
化学式
MgTiO3
Mg
2.00 · 20.0%
Ti
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-3.3505
eV/atom
校正后总能量
-82.2334
eV
原始总能量
-78.0197
eV

电子结构

间接带隙
3.3685
eV
直接带隙
3.5455
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_58_spg167

分解产物

MgTiO3

计算时间

2024-10-25 12:43:51.860358

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: agm015922643).

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 agm015922643
data_agm015922643
_cell_length_a     5.50009
_cell_length_b     5.50009
_cell_length_c     5.50009
_cell_angle_alpha  55.46796
_cell_angle_beta   55.46796
_cell_angle_gamma  55.46796
_cell_volume       105.26908
_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
  Mg1 Mg 0.20074 0.20074 0.20074 1.00000
  Mg2 Mg 0.70074 0.70074 0.70074 1.00000
  Ti1 Ti 0.48613 0.48613 0.48613 1.00000
  Ti2 Ti 0.98613 0.98613 0.98613 1.00000
  O1 O 0.88470 0.27305 0.62434 1.00000
  O2 O 0.62434 0.88470 0.27305 1.00000
  O3 O 0.27305 0.62434 0.88470 1.00000
  O4 O 0.38470 0.12434 0.77305 1.00000
  O5 O 0.12434 0.77305 0.38470 1.00000
  O6 O 0.77305 0.38470 0.12434 1.00000
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