FeOF
Alexandria ALEXAlex-ID: agm005228464 · 空间群: Pm (#6)
基础信息
化学式
FeOF
Alex-ID
agm005228464
元素数
3
位点数
54
空间群
Pm (#6)
晶系
monoclinic
体积
603.24
ų
晶胞参数 a
3.0689
Å
晶胞参数 b
14.0113
Å
晶胞参数 c
14.0292
Å
α 角
89.89
°
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
FeOF
Fe
18.00 · 33.3%
O
18.00 · 33.3%
F
18.00 · 33.3%
能量与稳定性
凸包上方能量
0.1866
eV/atom
形成能
-2.0779
eV/atom
校正后总能量
-379.3516
eV
原始总能量
-317.5164
eV
电子结构
间接带隙
0.0833
eV
直接带隙
0.1255
eV
费米能级态密度
2.4580
总磁矩
35.9999
μB
其他信息
原型 ID
ABC_14578_spg6
分解产物
FeOF
计算时间
2024-10-09 16:20:00
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: agm005228464).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005228464
data_agm005228464
_cell_length_a 3.06892
_cell_length_b 14.01125
_cell_length_c 14.02918
_cell_angle_alpha 89.89478
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 603.24481
_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 0.00000 0.97757 0.99668 1.00000
Fe2 Fe 0.00000 0.99586 0.34102 1.00000
Fe3 Fe 0.00000 0.99024 0.66365 1.00000
Fe4 Fe 0.50000 0.84910 0.17441 1.00000
Fe5 Fe 0.50000 0.84402 0.49881 1.00000
Fe6 Fe 0.50000 0.82295 0.84588 1.00000
Fe7 Fe 0.00000 0.66951 0.00081 1.00000
Fe8 Fe 0.00000 0.65479 0.33677 1.00000
Fe9 Fe 0.00000 0.65016 0.66156 1.00000
Fe10 Fe 0.50000 0.51075 0.49483 1.00000
Fe11 Fe 0.50000 0.52045 0.16462 1.00000
Fe12 Fe 0.50000 0.50028 0.82035 1.00000
Fe13 Fe 0.00000 0.32802 0.99874 1.00000
Fe14 Fe 0.00000 0.32471 0.32825 1.00000
Fe15 Fe 0.00000 0.33279 0.67900 1.00000
Fe16 Fe 0.50000 0.18148 0.15777 1.00000
Fe17 Fe 0.50000 0.17141 0.48350 1.00000
Fe18 Fe 0.50000 0.18167 0.83721 1.00000
O1 O 0.50000 0.93833 0.27216 1.00000
O2 O 0.50000 0.93136 0.60672 1.00000
O3 O 0.50000 0.92422 0.92894 1.00000
O4 O 0.00000 0.89617 0.10364 1.00000
O5 O 0.00000 0.89551 0.43751 1.00000
O6 O 0.00000 0.76050 0.89754 1.00000
O7 O 0.50000 0.60275 0.27389 1.00000
O8 O 0.50000 0.59659 0.59759 1.00000
O9 O 0.00000 0.57187 0.09846 1.00000
O10 O 0.00000 0.56846 0.43720 1.00000
O11 O 0.00000 0.56795 0.77200 1.00000
O12 O 0.50000 0.39862 0.73134 1.00000
O13 O 0.50000 0.27127 0.26467 1.00000
O14 O 0.50000 0.27389 0.93620 1.00000
O15 O 0.00000 0.23516 0.09249 1.00000
O16 O 0.00000 0.24170 0.43867 1.00000
O17 O 0.00000 0.22772 0.76607 1.00000
O18 O 0.50000 0.06731 0.39897 1.00000
F1 F 0.00000 0.89021 0.77242 1.00000
F2 F 0.00000 0.76447 0.23963 1.00000
F3 F 0.00000 0.76486 0.56937 1.00000
F4 F 0.50000 0.73554 0.06995 1.00000
F5 F 0.50000 0.73374 0.73179 1.00000
F6 F 0.50000 0.72784 0.40257 1.00000
F7 F 0.50000 0.59676 0.93584 1.00000
F8 F 0.00000 0.43828 0.22846 1.00000
F9 F 0.00000 0.43606 0.55811 1.00000
F10 F 0.00000 0.43481 0.90375 1.00000
F11 F 0.50000 0.39903 0.06511 1.00000
F12 F 0.50000 0.40851 0.39503 1.00000
F13 F 0.50000 0.26857 0.60077 1.00000
F14 F 0.00000 0.10436 0.22031 1.00000
F15 F 0.00000 0.10434 0.57327 1.00000
F16 F 0.00000 0.09832 0.89959 1.00000
F17 F 0.50000 0.06143 0.05773 1.00000
F18 F 0.50000 0.05774 0.73837 1.00000
