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Ti3Fe3O

Alexandria ALEX

Alex-ID: agm005287623 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Ti3Fe3O
Alex-ID
agm005287623
元素数
3
位点数
28
空间群
Fd-3m (#227)
晶系
cubic
体积
378.08
ų
晶胞参数 a
8.1164
Å
晶胞参数 b
8.1164
Å
晶胞参数 c
8.1164
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3Fe3O
Ti
12.00 · 42.9%
Fe
12.00 · 42.9%
O
4.00 · 14.3%

能量与稳定性

凸包上方能量
0.6592
eV/atom
形成能
-0.4154
eV/atom
校正后总能量
-227.7555
eV
原始总能量
-192.1503
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
18.2435
总磁矩
26.8346
μB

其他信息

原型 ID

AB3C3_45_spg227

分解产物

TiFe2 TiFe TiO

计算时间

2023-05-12 05:36:32.113179

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: agm005287623).

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 agm005287623
data_agm005287623
_cell_length_a     8.11643
_cell_length_b     8.11643
_cell_length_c     8.11643
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       378.07754
_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 0.81571 0.81571 0.18429 1.00000
  Ti2 Ti 0.06571 0.06571 0.43429 1.00000
  Ti3 Ti 0.18429 0.81571 0.81571 1.00000
  Ti4 Ti 0.81571 0.18429 0.81571 1.00000
  Ti5 Ti 0.18429 0.81571 0.18429 1.00000
  Ti6 Ti 0.81571 0.18429 0.18429 1.00000
  Ti7 Ti 0.06571 0.43429 0.43429 1.00000
  Ti8 Ti 0.43429 0.06571 0.06571 1.00000
  Ti9 Ti 0.18429 0.18429 0.81571 1.00000
  Ti10 Ti 0.06571 0.43429 0.06571 1.00000
  Ti11 Ti 0.43429 0.06571 0.43429 1.00000
  Ti12 Ti 0.43429 0.43429 0.06571 1.00000
  Fe1 Fe 0.41644 0.41644 0.41644 1.00000
  Fe2 Fe 0.83356 0.49933 0.83356 1.00000
  Fe3 Fe 0.49933 0.83356 0.83356 1.00000
  Fe4 Fe 0.83356 0.83356 0.49933 1.00000
  Fe5 Fe 0.75067 0.41644 0.41644 1.00000
  Fe6 Fe 0.41644 0.41644 0.75067 1.00000
  Fe7 Fe 0.41644 0.75067 0.41644 1.00000
  Fe8 Fe 0.83356 0.83356 0.83356 1.00000
  Fe9 Fe 0.12500 0.62500 0.62500 1.00000
  Fe10 Fe 0.62500 0.62500 0.12500 1.00000
  Fe11 Fe 0.62500 0.12500 0.62500 1.00000
  Fe12 Fe 0.62500 0.62500 0.62500 1.00000
  O1 O 0.62500 0.12500 0.12500 1.00000
  O2 O 0.12500 0.12500 0.62500 1.00000
  O3 O 0.12500 0.62500 0.12500 1.00000
  O4 O 0.12500 0.12500 0.12500 1.00000
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