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TiAlFeO5

Alexandria ALEX

Alex-ID: agm005290844 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TiAlFeO5
Alex-ID
agm005290844
元素数
4
位点数
16
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
177.94
ų
晶胞参数 a
5.2270
Å
晶胞参数 b
5.2270
Å
晶胞参数 c
9.7407
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.04
°

组成

元素组成(原子分数)
组成信息
化学式
TiAlFeO5
Ti
2.00 · 12.5%
Al
2.00 · 12.5%
Fe
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0148
eV/atom
形成能
-2.9445
eV/atom
校正后总能量
-136.9010
eV
原始总能量
-124.4121
eV

电子结构

间接带隙
2.1798
eV
直接带隙
2.4744
eV
费米能级态密度
0.0000
总磁矩
10.0000
μB

其他信息

原型 ID

ABCD5_113_spg36

分解产物

TiFe2O5 TiO2 Al2O3

计算时间

2023-05-07 09:19:53.732964

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: agm005290844).

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 agm005290844
data_agm005290844
_cell_length_a     5.22696
_cell_length_b     5.22696
_cell_length_c     9.74068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.03843
_cell_volume       177.94064
_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
  Ti1 Ti 0.13195 0.86805 0.93549 1.00000
  Ti2 Ti 0.86805 0.13195 0.43549 1.00000
  Al1 Al 0.81094 0.18906 0.74911 1.00000
  Al2 Al 0.18906 0.81094 0.24911 1.00000
  Fe1 Fe 0.86131 0.13869 0.07015 1.00000
  Fe2 Fe 0.13869 0.86131 0.57015 1.00000
  O1 O 0.69701 0.30299 0.58047 1.00000
  O2 O 0.31370 0.68630 0.41362 1.00000
  O3 O 0.68630 0.31370 0.91362 1.00000
  O4 O 0.30299 0.69701 0.08047 1.00000
  O5 O 0.94670 0.05330 0.61603 1.00000
  O6 O 0.04750 0.95250 0.37991 1.00000
  O7 O 0.95250 0.04750 0.87991 1.00000
  O8 O 0.05330 0.94670 0.11603 1.00000
  O9 O 0.25567 0.74433 0.75521 1.00000
  O10 O 0.74433 0.25567 0.25521 1.00000
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