H7C5F3
Alexandria ALEXAlex-ID: agm091034053 · Space group: P2/c (#13)
Basic Information
Formula
H7C5F3
Alex-ID
agm091034053
Elements
3
Sites
60
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
617.43
ų
Cell a
8.7216
Å
Cell b
6.7582
Å
Cell c
10.5429
Å
α angle
90.00
°
β angle
96.50
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
H7C5F3
H
28.00 · 46.7%
C
20.00 · 33.3%
F
12.00 · 20.0%
Energy & Stability
Energy above hull
0.1729
eV/atom
Formation energy
-0.7048
eV/atom
Corrected total energy
-334.5236
eV
Raw total energy
-334.5236
eV
Electronic Structure
Indirect band gap
6.4649
eV
Direct band gap
6.4849
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B5C7_31_spg13
Decomposition
H4C C HF
Computed at
2025-05-28 04:50:45
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm091034053).
Reference
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}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm091034053
data_agm091034053
_cell_length_a 8.72165
_cell_length_b 6.75824
_cell_length_c 10.54286
_cell_angle_alpha 90.00000
_cell_angle_beta 96.50268
_cell_angle_gamma 90.00000
_cell_volume 617.42915
_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
H1 H 0.36182 0.41948 0.77100 1.00000
H2 H 0.63818 0.58052 0.22900 1.00000
H3 H 0.36182 0.58052 0.27100 1.00000
H4 H 0.63818 0.41948 0.72900 1.00000
H5 H 0.48468 0.53319 0.89332 1.00000
H6 H 0.51532 0.46681 0.10668 1.00000
H7 H 0.48468 0.46681 0.39332 1.00000
H8 H 0.51532 0.53319 0.60668 1.00000
H9 H 0.36491 0.05798 0.77722 1.00000
H10 H 0.63509 0.94202 0.22278 1.00000
H11 H 0.36491 0.94202 0.27722 1.00000
H12 H 0.63509 0.05798 0.72278 1.00000
H13 H 0.49145 0.93699 0.89450 1.00000
H14 H 0.50855 0.06301 0.10550 1.00000
H15 H 0.49145 0.06301 0.39450 1.00000
H16 H 0.50855 0.93699 0.60550 1.00000
H17 H 0.15045 0.86833 0.88766 1.00000
H18 H 0.84955 0.13167 0.11234 1.00000
H19 H 0.15045 0.13167 0.38766 1.00000
H20 H 0.84955 0.86833 0.61234 1.00000
H21 H 0.15142 0.60849 0.64970 1.00000
H22 H 0.84858 0.39151 0.35030 1.00000
H23 H 0.15142 0.39151 0.14970 1.00000
H24 H 0.84858 0.60849 0.85030 1.00000
H25 H 0.29903 0.73065 0.57412 1.00000
H26 H 0.70097 0.26935 0.42588 1.00000
H27 H 0.29903 0.26935 0.07412 1.00000
H28 H 0.70097 0.73065 0.92588 1.00000
C1 C 0.43504 0.55011 0.79333 1.00000
C2 C 0.56496 0.44989 0.20667 1.00000
C3 C 0.43504 0.44989 0.29333 1.00000
C4 C 0.56496 0.55011 0.70667 1.00000
C5 C 0.33469 0.73893 0.78285 1.00000
C6 C 0.66531 0.26107 0.21715 1.00000
C7 C 0.33469 0.26107 0.28285 1.00000
C8 C 0.66531 0.73893 0.71715 1.00000
C9 C 0.43731 0.92557 0.79540 1.00000
C10 C 0.56269 0.07443 0.20460 1.00000
C11 C 0.43731 0.07443 0.29540 1.00000
C12 C 0.56269 0.92557 0.70460 1.00000
C13 C 0.22959 0.74148 0.89010 1.00000
C14 C 0.77041 0.25852 0.10990 1.00000
C15 C 0.22959 0.25852 0.39010 1.00000
C16 C 0.77041 0.74148 0.60990 1.00000
C17 C 0.23065 0.73515 0.65535 1.00000
C18 C 0.76935 0.26485 0.34465 1.00000
C19 C 0.23065 0.26485 0.15535 1.00000
C20 C 0.76935 0.73515 0.84465 1.00000
F1 F 0.31728 0.74161 0.00935 1.00000
F2 F 0.68272 0.25839 0.99065 1.00000
F3 F 0.31728 0.25839 0.50935 1.00000
F4 F 0.68272 0.74161 0.49065 1.00000
F5 F 0.14033 0.57020 0.88691 1.00000
F6 F 0.85967 0.42980 0.11309 1.00000
F7 F 0.14033 0.42980 0.38691 1.00000
F8 F 0.85967 0.57020 0.61309 1.00000
F9 F 0.13862 0.90893 0.64070 1.00000
F10 F 0.86138 0.09107 0.35930 1.00000
F11 F 0.13862 0.09107 0.14070 1.00000
F12 F 0.86138 0.90893 0.85930 1.00000
