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H12C4IN(OF)2

Alexandria ALEX

Alex-ID: agm005221641 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
H12C4IN(OF)2
Alex-ID
agm005221641
Elements
6
Sites
44
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.05
ų
Cell a
9.2602
Å
Cell b
9.2602
Å
Cell c
5.4927
Å
α angle
89.65
°
β angle
89.65
°
γ angle
108.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H12C4IN(OF)2
H
24.00 · 54.5%
C
8.00 · 18.2%
I
2.00 · 4.5%
N
2.00 · 4.5%
O
4.00 · 9.1%
F
4.00 · 9.1%

Energy & Stability

Energy above hull
0.3418
eV/atom
Formation energy
-0.6125
eV/atom
Corrected total energy
-223.0164
eV
Raw total energy
-220.2073
eV

Electronic Structure

Indirect band gap
4.4614
eV
Direct band gap
4.4614
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1379
μB

Additional Information

Prototype ID

ABC2D2E4F12_1_spg12

Decomposition

H3OF H4C H4IN C

Computed at

2023-05-30 07:11:20.704161

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: agm005221641).

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 agm005221641
data_agm005221641
_cell_length_a     9.26023
_cell_length_b     9.26023
_cell_length_c     5.49268
_cell_angle_alpha  89.64728
_cell_angle_beta   89.64728
_cell_angle_gamma  108.34273
_cell_volume       447.05221
_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 0.84387 0.42517 0.02185 1.00000
  H2 H 0.42517 0.84387 0.02185 1.00000
  H3 H 0.15613 0.57483 0.97815 1.00000
  H4 H 0.57483 0.15613 0.97815 1.00000
  H5 H 0.94348 0.35160 0.24757 1.00000
  H6 H 0.35160 0.94348 0.24757 1.00000
  H7 H 0.05652 0.64840 0.75243 1.00000
  H8 H 0.64840 0.05652 0.75243 1.00000
  H9 H 0.74019 0.31503 0.27180 1.00000
  H10 H 0.31503 0.74019 0.27180 1.00000
  H11 H 0.25981 0.68497 0.72820 1.00000
  H12 H 0.68497 0.25981 0.72820 1.00000
  H13 H 0.77556 0.95407 0.05605 1.00000
  H14 H 0.95407 0.77556 0.05605 1.00000
  H15 H 0.22444 0.04593 0.94395 1.00000
  H16 H 0.04593 0.22444 0.94395 1.00000
  H17 H 0.69503 0.04307 0.28676 1.00000
  H18 H 0.04307 0.69503 0.28676 1.00000
  H19 H 0.30497 0.95693 0.71324 1.00000
  H20 H 0.95693 0.30497 0.71324 1.00000
  H21 H 0.89757 0.07741 0.27343 1.00000
  H22 H 0.07741 0.89757 0.27343 1.00000
  H23 H 0.10243 0.92259 0.72657 1.00000
  H24 H 0.92259 0.10243 0.72657 1.00000
  C1 C 0.83694 0.33108 0.14772 1.00000
  C2 C 0.33108 0.83694 0.14772 1.00000
  C3 C 0.16306 0.66892 0.85228 1.00000
  C4 C 0.66892 0.16306 0.85228 1.00000
  C5 C 0.79333 0.05590 0.16713 1.00000
  C6 C 0.05590 0.79333 0.16713 1.00000
  C7 C 0.20667 0.94410 0.83287 1.00000
  C8 C 0.94410 0.20667 0.83287 1.00000
  I1 I 0.65957 0.65957 0.64098 1.00000
  I2 I 0.34043 0.34043 0.35902 1.00000
  N1 N 0.81073 0.18927 0.00000 1.00000
  N2 N 0.18927 0.81073 0.00000 1.00000
  O1 O 0.61810 0.61810 0.32455 1.00000
  O2 O 0.38190 0.38190 0.67545 1.00000
  O3 O 0.82570 0.82570 0.63892 1.00000
  O4 O 0.17430 0.17430 0.36108 1.00000
  F1 F 0.52010 0.79383 0.65717 1.00000
  F2 F 0.79383 0.52010 0.65717 1.00000
  F3 F 0.47990 0.20617 0.34283 1.00000
  F4 F 0.20617 0.47990 0.34283 1.00000
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