FeH12C2N2F5
Alexandria ALEXAlex-ID: agm005268947 · 空间群: Pnma (#62)
基础信息
化学式
FeH12C2N2F5
Alex-ID
agm005268947
元素数
5
位点数
88
空间群
Pnma (#62)
晶系
orthorhombic
体积
800.47
ų
晶胞参数 a
7.9744
Å
晶胞参数 b
9.9640
Å
晶胞参数 c
10.0742
Å
α 角
90.00
°
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
FeH12C2N2F5
Fe
4.00 · 4.5%
H
48.00 · 54.5%
C
8.00 · 9.1%
N
8.00 · 9.1%
F
20.00 · 22.7%
能量与稳定性
凸包上方能量
0.0716
eV/atom
形成能
-1.1880
eV/atom
校正后总能量
-459.7275
eV
原始总能量
-448.7955
eV
电子结构
间接带隙
3.6062
eV
直接带隙
3.6062
eV
费米能级态密度
0.0000
总磁矩
19.9928
μB
其他信息
原型 ID
AB2C2D5E12_0_spg62
分解产物
H4C FeF2 H4NF H5NF2 C
计算时间
2023-05-30 07:45:57.709993
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: agm005268947).
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 agm005268947
data_agm005268947
_cell_length_a 7.97443
_cell_length_b 9.96399
_cell_length_c 10.07419
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 800.46665
_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 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
Fe3 Fe 0.50000 0.00000 0.00000 1.00000
Fe4 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.25000 0.47755 0.84411 1.00000
H2 H 0.86184 0.41870 0.83087 1.00000
H3 H 0.85666 0.17752 0.78955 1.00000
H4 H 0.86168 0.15173 0.43255 1.00000
H5 H 0.75000 0.52245 0.15589 1.00000
H6 H 0.13832 0.84827 0.56745 1.00000
H7 H 0.36184 0.58130 0.16913 1.00000
H8 H 0.85666 0.67752 0.71045 1.00000
H9 H 0.25000 0.67047 0.04135 1.00000
H10 H 0.25000 0.17047 0.45865 1.00000
H11 H 0.63832 0.15173 0.43255 1.00000
H12 H 0.36168 0.34827 0.93255 1.00000
H13 H 0.35591 0.80467 0.80722 1.00000
H14 H 0.75000 0.76388 0.82755 1.00000
H15 H 0.13816 0.08130 0.33087 1.00000
H16 H 0.64409 0.69533 0.30722 1.00000
H17 H 0.75000 0.32953 0.95865 1.00000
H18 H 0.36184 0.08130 0.33087 1.00000
H19 H 0.25000 0.73612 0.32755 1.00000
H20 H 0.25000 0.18790 0.77964 1.00000
H21 H 0.14334 0.82248 0.21045 1.00000
H22 H 0.36168 0.84827 0.56745 1.00000
H23 H 0.35591 0.30467 0.69278 1.00000
H24 H 0.86184 0.91870 0.66913 1.00000
H25 H 0.75000 0.82953 0.54135 1.00000
H26 H 0.35666 0.32248 0.28955 1.00000
H27 H 0.35666 0.82248 0.21045 1.00000
H28 H 0.63816 0.41870 0.83087 1.00000
H29 H 0.25000 0.68790 0.72036 1.00000
H30 H 0.64409 0.19533 0.19278 1.00000
H31 H 0.14409 0.30467 0.69278 1.00000
H32 H 0.25000 0.23612 0.17245 1.00000
H33 H 0.14409 0.80467 0.80722 1.00000
H34 H 0.13832 0.34827 0.93255 1.00000
H35 H 0.64334 0.17752 0.78955 1.00000
H36 H 0.63832 0.65173 0.06745 1.00000
H37 H 0.13816 0.58130 0.16913 1.00000
H38 H 0.63816 0.91870 0.66913 1.00000
H39 H 0.75000 0.31210 0.27964 1.00000
H40 H 0.64334 0.67752 0.71045 1.00000
H41 H 0.85591 0.19533 0.19278 1.00000
H42 H 0.75000 0.26388 0.67245 1.00000
H43 H 0.75000 0.81210 0.22036 1.00000
H44 H 0.75000 0.02245 0.34411 1.00000
H45 H 0.25000 0.97755 0.65589 1.00000
H46 H 0.86168 0.65173 0.06745 1.00000
H47 H 0.85591 0.69533 0.30722 1.00000
H48 H 0.14334 0.32248 0.28955 1.00000
C1 C 0.25000 0.37209 0.87378 1.00000
C2 C 0.25000 0.64060 0.14578 1.00000
C3 C 0.75000 0.62791 0.12622 1.00000
C4 C 0.75000 0.12791 0.37378 1.00000
C5 C 0.75000 0.85940 0.64578 1.00000
C6 C 0.75000 0.35940 0.85422 1.00000
C7 C 0.25000 0.87209 0.62622 1.00000
C8 C 0.25000 0.14060 0.35422 1.00000
N1 N 0.25000 0.78754 0.74753 1.00000
N2 N 0.75000 0.21246 0.25247 1.00000
N3 N 0.75000 0.23647 0.77088 1.00000
N4 N 0.75000 0.71246 0.24753 1.00000
N5 N 0.25000 0.26353 0.27088 1.00000
N6 N 0.75000 0.73647 0.72912 1.00000
N7 N 0.25000 0.76353 0.22912 1.00000
N8 N 0.25000 0.28754 0.75247 1.00000
F1 F 0.50927 0.32284 0.58119 1.00000
F2 F 0.75000 0.01835 0.98523 1.00000
F3 F 0.52220 0.41972 0.32431 1.00000
F4 F 0.75000 0.51835 0.51477 1.00000
F5 F 0.00927 0.17716 0.08119 1.00000
F6 F 0.25000 0.98165 0.01477 1.00000
F7 F 0.49073 0.17716 0.08119 1.00000
F8 F 0.00927 0.67716 0.41881 1.00000
F9 F 0.02220 0.08028 0.82431 1.00000
F10 F 0.02220 0.58028 0.67569 1.00000
F11 F 0.97780 0.91972 0.17569 1.00000
F12 F 0.49073 0.67716 0.41881 1.00000
F13 F 0.99073 0.82284 0.91881 1.00000
F14 F 0.47780 0.58028 0.67569 1.00000
F15 F 0.50927 0.82284 0.91881 1.00000
F16 F 0.97780 0.41972 0.32431 1.00000
F17 F 0.47780 0.08028 0.82431 1.00000
F18 F 0.52220 0.91972 0.17569 1.00000
F19 F 0.25000 0.48165 0.48523 1.00000
F20 F 0.99073 0.32284 0.58119 1.00000
