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H3CO2F

Alexandria ALEX

Alex-ID: agm005269030 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
H3CO2F
Alex-ID
agm005269030
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
290.45
ų
Cell a
5.9633
Å
Cell b
6.6656
Å
Cell c
7.3069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3CO2F
H
12.00 · 42.9%
C
4.00 · 14.3%
O
8.00 · 28.6%
F
4.00 · 14.3%

Energy & Stability

Energy above hull
0.1197
eV/atom
Formation energy
-1.4281
eV/atom
Corrected total energy
-161.1081
eV
Raw total energy
-155.4898
eV

Electronic Structure

Indirect band gap
5.4914
eV
Direct band gap
5.5044
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_90_spg62

Decomposition

H3OF CO2 C

Computed at

2023-05-11 07:08:49.429375

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: agm005269030).

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 agm005269030
data_agm005269030
_cell_length_a     5.96334
_cell_length_b     6.66562
_cell_length_c     7.30693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.44578
_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 0.75000 0.09720 0.35765 1.00000
  H2 H 0.75000 0.59720 0.14235 1.00000
  H3 H 0.25000 0.90280 0.64235 1.00000
  H4 H 0.25000 0.40280 0.85765 1.00000
  H5 H 0.75000 0.38710 0.82232 1.00000
  H6 H 0.75000 0.88710 0.67768 1.00000
  H7 H 0.25000 0.61290 0.17768 1.00000
  H8 H 0.25000 0.11290 0.32232 1.00000
  H9 H 0.75000 0.08678 0.05057 1.00000
  H10 H 0.75000 0.58678 0.44943 1.00000
  H11 H 0.25000 0.91322 0.94943 1.00000
  H12 H 0.25000 0.41322 0.55057 1.00000
  C1 C 0.75000 0.23263 0.12122 1.00000
  C2 C 0.75000 0.73263 0.37878 1.00000
  C3 C 0.25000 0.76737 0.87878 1.00000
  C4 C 0.25000 0.26737 0.62122 1.00000
  O1 O 0.75000 0.39352 0.03252 1.00000
  O2 O 0.75000 0.89352 0.46748 1.00000
  O3 O 0.25000 0.60648 0.96748 1.00000
  O4 O 0.25000 0.10648 0.53252 1.00000
  O5 O 0.75000 0.23733 0.29894 1.00000
  O6 O 0.75000 0.73733 0.20106 1.00000
  O7 O 0.25000 0.76267 0.70106 1.00000
  O8 O 0.25000 0.26267 0.79894 1.00000
  F1 F 0.75000 0.38446 0.68753 1.00000
  F2 F 0.75000 0.88446 0.81247 1.00000
  F3 F 0.25000 0.61554 0.31247 1.00000
  F4 F 0.25000 0.11554 0.18753 1.00000
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