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CaAl2(OF3)2

Alexandria ALEX

Alex-ID: agm005284026 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CaAl2(OF3)2
Alex-ID
agm005284026
Elements
4
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.66
ų
Cell a
6.5393
Å
Cell b
6.5393
Å
Cell c
7.6870
Å
α angle
88.49
°
β angle
88.49
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2(OF3)2
Ca
2.00 · 9.1%
Al
4.00 · 18.2%
O
4.00 · 18.2%
F
12.00 · 54.5%

Energy & Stability

Energy above hull
0.2996
eV/atom
Formation energy
-3.3083
eV/atom
Corrected total energy
-128.6475
eV
Raw total energy
-125.8383
eV

Electronic Structure

Indirect band gap
0.5847
eV
Direct band gap
0.6089
eV
DOS at Fermi level
-0.4958
Total magnetisation
4.0010
μB

Additional Information

Prototype ID

AB2C2D6_185_spg15

Decomposition

CaAlF5 Ca(OF)2 AlF3 Al2O3

Computed at

2023-05-09 03:41:40.997164

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: agm005284026).

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 agm005284026
data_agm005284026
_cell_length_a     6.53934
_cell_length_b     6.53934
_cell_length_c     7.68704
_cell_angle_alpha  88.49274
_cell_angle_beta   88.49274
_cell_angle_gamma  117.70359
_cell_volume       290.66157
_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 0.96956 0.03044 0.75000 1.00000
  Ca2 Ca 0.03044 0.96956 0.25000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.63267 0.36733 0.75000 1.00000
  Al4 Al 0.36733 0.63267 0.25000 1.00000
  O1 O 0.59519 0.05485 0.73693 1.00000
  O2 O 0.94515 0.40481 0.76307 1.00000
  O3 O 0.40481 0.94515 0.26307 1.00000
  O4 O 0.05485 0.59519 0.23693 1.00000
  F1 F 0.61150 0.31426 0.50839 1.00000
  F2 F 0.68574 0.38850 0.99161 1.00000
  F3 F 0.38850 0.68574 0.49161 1.00000
  F4 F 0.31426 0.61150 0.00839 1.00000
  F5 F 0.20166 0.95326 0.53657 1.00000
  F6 F 0.04674 0.79834 0.96343 1.00000
  F7 F 0.79834 0.04674 0.46343 1.00000
  F8 F 0.95326 0.20166 0.03657 1.00000
  F9 F 0.72805 0.66153 0.70865 1.00000
  F10 F 0.33847 0.27195 0.79135 1.00000
  F11 F 0.27195 0.33847 0.29135 1.00000
  F12 F 0.66153 0.72805 0.20865 1.00000
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