FeTeO3F

Alexandria ALEX

Alex-ID: agm005227197 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

FeTeO3F

Alex-ID

agm005227197

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

331.51

Å³

晶胞参数 a

5.1831

晶胞参数 b

5.1484

晶胞参数 c

12.9049

α 角

74.30

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

FeTeO3F

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9298

eV/atom

校正后总能量

-157.9139

原始总能量

-138.5544

电子结构

间接带隙

2.2859

直接带隙

2.3557

费米能级态密度

0.0000

总磁矩

19.9807

μB

其他信息

原型 ID

ABCD3_159_spg14

分解产物

FeTeO3F

计算时间

2023-05-09 23:10:21.159633

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: agm005227197).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005227197
data_agm005227197
_cell_length_a     5.18305
_cell_length_b     5.14844
_cell_length_c     12.90486
_cell_angle_alpha  74.29663
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.50846
_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
  Fe1 Fe 0.74313 0.10547 0.42944 1.00000
  Fe2 Fe 0.25687 0.89453 0.57056 1.00000
  Fe3 Fe 0.24313 0.89453 0.07056 1.00000
  Fe4 Fe 0.75687 0.10547 0.92944 1.00000
  Te1 Te 0.69442 0.32307 0.67014 1.00000
  Te2 Te 0.80558 0.32307 0.17014 1.00000
  Te3 Te 0.19442 0.67693 0.82986 1.00000
  Te4 Te 0.30558 0.67693 0.32986 1.00000
  O1 O 0.10477 0.55052 0.16249 1.00000
  O2 O 0.56266 0.13184 0.56915 1.00000
  O3 O 0.57975 0.06831 0.79828 1.00000
  O4 O 0.89523 0.44948 0.83751 1.00000
  O5 O 0.43734 0.86816 0.43085 1.00000
  O6 O 0.60477 0.44948 0.33751 1.00000
  O7 O 0.07975 0.93169 0.70172 1.00000
  O8 O 0.39523 0.55052 0.66249 1.00000
  O9 O 0.93734 0.13184 0.06915 1.00000
  O10 O 0.06266 0.86816 0.93085 1.00000
  O11 O 0.42025 0.93169 0.20172 1.00000
  O12 O 0.92025 0.06831 0.29828 1.00000
  F1 F 0.06356 0.24115 0.48616 1.00000
  F2 F 0.93644 0.75885 0.51384 1.00000
  F3 F 0.43644 0.24115 0.98616 1.00000
  F4 F 0.56356 0.75885 0.01384 1.00000

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