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CaO2F3

Alexandria ALEX

Alex-ID: agm005694942 · Space group: C2/c (#15)

Basic Information

Formula
CaO2F3
Alex-ID
agm005694942
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.09
ų
Cell a
7.1907
Å
Cell b
3.6706
Å
Cell c
8.3717
Å
α angle
96.27
°
β angle
115.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaO2F3
Ca
2.00 · 16.7%
O
4.00 · 33.3%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8727
eV/atom
Formation energy
-1.6035
eV/atom
Corrected total energy
-51.6024
eV
Raw total energy
-48.7932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
3.0369
Total magnetisation
4.2832
μB

Additional Information

Prototype ID

AB2C3_2391_spg15

Decomposition

O2F CaF2

Computed at

2023-08-29 18:45:20.421123

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: agm005694942).

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 agm005694942
data_agm005694942
_cell_length_a     7.19068
_cell_length_b     3.67061
_cell_length_c     8.37170
_cell_angle_alpha  96.26664
_cell_angle_beta   115.43347
_cell_angle_gamma  90.00000
_cell_volume       198.08653
_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
  Ca1 Ca 0.23910 0.25000 1.00000 1.00000
  Ca2 Ca 0.76090 0.75000 0.00000 1.00000
  O1 O 0.30925 0.64739 0.61636 1.00000
  O2 O 0.30711 0.14739 0.61636 1.00000
  O3 O 0.69289 0.85261 0.38364 1.00000
  O4 O 0.69075 0.35261 0.38364 1.00000
  F1 F 0.37965 0.75000 1.00000 1.00000
  F2 F 0.62035 0.25000 0.00000 1.00000
  F3 F 0.90617 0.95314 0.81224 1.00000
  F4 F 0.09393 0.54686 0.18776 1.00000
  F5 F 0.90607 0.45314 0.81224 1.00000
  F6 F 0.09383 0.04686 0.18776 1.00000
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