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HEAS Data Platform · Materials Science Database

HC12N3F10

Alexandria ALEX

Alex-ID: agm006223165 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
HC12N3F10
Alex-ID
agm006223165
Elements
4
Sites
104
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,384.57
ų
Cell a
10.3795
Å
Cell b
10.1485
Å
Cell c
13.2146
Å
α angle
84.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HC12N3F10
H
4.00 · 3.8%
C
48.00 · 46.2%
N
12.00 · 11.5%
F
40.00 · 38.5%

Energy & Stability

Energy above hull
0.3111
eV/atom
Formation energy
-0.7966
eV/atom
Corrected total energy
-690.8021
eV
Raw total energy
-690.8021
eV

Electronic Structure

Indirect band gap
2.5187
eV
Direct band gap
2.5243
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10D12_1_spg14

Decomposition

CF4 HC2N3 C

Computed at

2024-11-05 15:18:25

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: agm006223165).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006223165
data_agm006223165
_cell_length_a     10.37954
_cell_length_b     10.14847
_cell_length_c     13.21457
_cell_angle_alpha  84.08767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1384.57031
_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 0.96521 0.49520 0.08879 1.00000
  H2 H 0.03479 0.50480 0.91121 1.00000
  H3 H 0.46521 0.50480 0.41121 1.00000
  H4 H 0.53479 0.49520 0.58879 1.00000
  C1 C 0.94458 0.78648 0.06249 1.00000
  C2 C 0.05542 0.21352 0.93751 1.00000
  C3 C 0.44458 0.21352 0.43751 1.00000
  C4 C 0.55542 0.78648 0.56249 1.00000
  C5 C 0.40234 0.63111 0.05389 1.00000
  C6 C 0.59766 0.36889 0.94611 1.00000
  C7 C 0.90234 0.36889 0.44611 1.00000
  C8 C 0.09766 0.63111 0.55389 1.00000
  C9 C 0.81479 0.98468 0.07729 1.00000
  C10 C 0.18521 0.01532 0.92271 1.00000
  C11 C 0.31479 0.01532 0.42271 1.00000
  C12 C 0.68521 0.98468 0.57729 1.00000
  C13 C 0.83802 0.46370 0.38087 1.00000
  C14 C 0.16198 0.53630 0.61913 1.00000
  C15 C 0.33802 0.53630 0.11913 1.00000
  C16 C 0.66198 0.46370 0.88087 1.00000
  C17 C 0.48798 0.71773 0.09434 1.00000
  C18 C 0.51202 0.28227 0.90566 1.00000
  C19 C 0.98798 0.28227 0.40566 1.00000
  C20 C 0.01202 0.71773 0.59434 1.00000
  C21 C 0.85623 0.98929 0.17728 1.00000
  C22 C 0.14377 0.01071 0.82272 1.00000
  C23 C 0.35623 0.01071 0.32272 1.00000
  C24 C 0.64377 0.98929 0.67728 1.00000
  C25 C 0.51011 0.70875 0.19892 1.00000
  C26 C 0.48989 0.29125 0.80108 1.00000
  C27 C 0.01011 0.29125 0.30108 1.00000
  C28 C 0.98989 0.70875 0.69892 1.00000
  C29 C 0.94510 0.38491 0.23369 1.00000
  C30 C 0.05490 0.61509 0.76631 1.00000
  C31 C 0.44510 0.61509 0.26631 1.00000
  C32 C 0.55490 0.38491 0.73369 1.00000
  C33 C 0.94252 0.89402 0.22038 1.00000
  C34 C 0.05748 0.10598 0.77962 1.00000
  C35 C 0.44252 0.10598 0.27962 1.00000
  C36 C 0.55748 0.89402 0.72038 1.00000
  C37 C 0.98470 0.79450 0.16330 1.00000
  C38 C 0.01530 0.20550 0.83670 1.00000
  C39 C 0.48470 0.20550 0.33670 1.00000
  C40 C 0.51530 0.79450 0.66330 1.00000
  C41 C 0.85844 0.88488 0.02086 1.00000
  C42 C 0.14156 0.11512 0.97914 1.00000
  C43 C 0.35844 0.11512 0.47914 1.00000
  C44 C 0.64156 0.88488 0.52086 1.00000
  C45 C 0.85840 0.46967 0.27648 1.00000
  C46 C 0.14160 0.53033 0.72352 1.00000
  C47 C 0.35840 0.53033 0.22352 1.00000
  C48 C 0.64160 0.46967 0.77648 1.00000
  N1 N 0.96511 0.40054 0.12862 1.00000
  N2 N 0.03489 0.59946 0.87138 1.00000
  N3 N 0.46511 0.59946 0.37138 1.00000
  N4 N 0.53489 0.40054 0.62862 1.00000
  N5 N 0.99334 0.29587 0.08095 1.00000
  N6 N 0.00666 0.70413 0.91905 1.00000
  N7 N 0.49334 0.70413 0.41905 1.00000
  N8 N 0.50666 0.29587 0.58095 1.00000
  N9 N 0.98395 0.67607 0.01401 1.00000
  N10 N 0.01605 0.32393 0.98599 1.00000
  N11 N 0.48395 0.32393 0.48599 1.00000
  N12 N 0.51605 0.67607 0.51401 1.00000
  F1 F 0.75545 0.54839 0.41929 1.00000
  F2 F 0.24455 0.45161 0.58071 1.00000
  F3 F 0.25545 0.45161 0.08071 1.00000
  F4 F 0.74455 0.54839 0.91929 1.00000
  F5 F 0.31282 0.91524 0.26787 1.00000
  F6 F 0.68718 0.08476 0.73213 1.00000
  F7 F 0.81282 0.08476 0.23213 1.00000
  F8 F 0.18718 0.91524 0.76787 1.00000
  F9 F 0.23148 0.92340 0.46454 1.00000
  F10 F 0.76852 0.07660 0.53546 1.00000
  F11 F 0.73148 0.07660 0.03546 1.00000
  F12 F 0.26852 0.92340 0.96454 1.00000
  F13 F 0.79219 0.56004 0.21419 1.00000
  F14 F 0.20781 0.43996 0.78581 1.00000
  F15 F 0.29219 0.43996 0.28581 1.00000
  F16 F 0.70781 0.56004 0.71419 1.00000
  F17 F 0.98461 0.89916 0.31617 1.00000
  F18 F 0.01539 0.10084 0.68383 1.00000
  F19 F 0.48461 0.10084 0.18383 1.00000
  F20 F 0.51539 0.89916 0.81617 1.00000
  F21 F 0.59852 0.79074 0.23296 1.00000
  F22 F 0.40148 0.20926 0.76704 1.00000
  F23 F 0.09852 0.20926 0.26704 1.00000
  F24 F 0.90148 0.79074 0.73296 1.00000
  F25 F 0.56756 0.29771 0.29302 1.00000
  F26 F 0.43244 0.70229 0.70698 1.00000
  F27 F 0.06756 0.70229 0.20698 1.00000
  F28 F 0.93244 0.29771 0.79302 1.00000
  F29 F 0.61712 0.36260 0.04725 1.00000
  F30 F 0.38288 0.63740 0.95275 1.00000
  F31 F 0.11712 0.63740 0.45275 1.00000
  F32 F 0.88288 0.36260 0.54725 1.00000
  F33 F 0.55239 0.80800 0.03203 1.00000
  F34 F 0.44761 0.19200 0.96797 1.00000
  F35 F 0.05239 0.19200 0.46797 1.00000
  F36 F 0.94761 0.80800 0.53203 1.00000
  F37 F 0.68906 0.88221 0.42611 1.00000
  F38 F 0.31094 0.11779 0.57389 1.00000
  F39 F 0.18906 0.11779 0.07389 1.00000
  F40 F 0.81094 0.88221 0.92611 1.00000
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