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Ca5(OF6)2

Alexandria ALEX

Alex-ID: agm005672194 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(OF6)2
Alex-ID
agm005672194
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.81
ų
Cell a
6.8944
Å
Cell b
6.8944
Å
Cell c
8.0853
Å
α angle
73.53
°
β angle
73.53
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(OF6)2
Ca
5.00 · 26.3%
O
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1343
eV/atom
Formation energy
-3.3685
eV/atom
Corrected total energy
-100.9739
eV
Raw total energy
-99.5693
eV

Electronic Structure

Indirect band gap
0.0191
eV
Direct band gap
0.0550
eV
DOS at Fermi level
5.5365
Total magnetisation
-0.1626
μB

Additional Information

Prototype ID

A2B5C12_109_spg12

Decomposition

OF CaF2

Computed at

2023-06-28 19:57:53.310997

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: agm005672194).

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 agm005672194
data_agm005672194
_cell_length_a     6.89435
_cell_length_b     6.89435
_cell_length_c     8.08526
_cell_angle_alpha  73.52573
_cell_angle_beta   73.52573
_cell_angle_gamma  48.31806
_cell_volume       272.80546
_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 0.67804 0.67804 0.65900 1.00000
  Ca2 Ca 0.68560 0.68560 0.16169 1.00000
  Ca3 Ca 0.00000 0.00000 0.50000 1.00000
  Ca4 Ca 0.31440 0.31440 0.83831 1.00000
  Ca5 Ca 0.32196 0.32196 0.34100 1.00000
  O1 O 0.89712 0.10288 0.00000 1.00000
  O2 O 0.10288 0.89712 0.00000 1.00000
  F1 F 0.92204 0.92204 0.29341 1.00000
  F2 F 0.43734 0.90164 0.92445 1.00000
  F3 F 0.90164 0.43734 0.92445 1.00000
  F4 F 0.41450 0.91673 0.40395 1.00000
  F5 F 0.91673 0.41450 0.40395 1.00000
  F6 F 0.49761 0.49761 0.72718 1.00000
  F7 F 0.50239 0.50239 0.27282 1.00000
  F8 F 0.58550 0.08327 0.59605 1.00000
  F9 F 0.08327 0.58550 0.59605 1.00000
  F10 F 0.56266 0.09836 0.07555 1.00000
  F11 F 0.09836 0.56266 0.07555 1.00000
  F12 F 0.07796 0.07796 0.70659 1.00000
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