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CaAl(OF2)2

Alexandria ALEX

Alex-ID: agm005287702 · Space group: P-1 (#2)

Basic Information

Formula
CaAl(OF2)2
Alex-ID
agm005287702
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
219.78
ų
Cell a
4.9623
Å
Cell b
6.7965
Å
Cell c
7.0089
Å
α angle
99.04
°
β angle
91.14
°
γ angle
109.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl(OF2)2
Ca
2.00 · 12.5%
Al
2.00 · 12.5%
O
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3698
eV/atom
Formation energy
-2.9617
eV/atom
Corrected total energy
-90.0791
eV
Raw total energy
-87.2700
eV

Electronic Structure

Indirect band gap
0.3224
eV
Direct band gap
0.3224
eV
DOS at Fermi level
2.0343
Total magnetisation
4.0132
μB

Additional Information

Prototype ID

ABC2D4_297_spg2

Decomposition

CaAlF5 Ca(OF)2 AlF3 Al2O3

Computed at

2023-05-07 08:43:02.670040

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: agm005287702).

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 agm005287702
data_agm005287702
_cell_length_a     4.96228
_cell_length_b     6.79650
_cell_length_c     7.00889
_cell_angle_alpha  99.03976
_cell_angle_beta   91.14180
_cell_angle_gamma  109.22168
_cell_volume       219.78067
_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 0.63663 0.64406 0.76748 1.00000
  Ca2 Ca 0.36337 0.35594 0.23252 1.00000
  Al1 Al 0.00359 0.20964 0.70583 1.00000
  Al2 Al 0.99641 0.79036 0.29417 1.00000
  O1 O 0.17179 0.74018 0.76575 1.00000
  O2 O 0.82821 0.25982 0.23425 1.00000
  O3 O 0.86646 0.00693 0.46010 1.00000
  O4 O 0.13354 0.99307 0.53990 1.00000
  F1 F 0.76063 0.34475 0.72226 1.00000
  F2 F 0.23937 0.65525 0.27774 1.00000
  F3 F 0.80377 0.00618 0.82812 1.00000
  F4 F 0.19623 0.99382 0.17188 1.00000
  F5 F 0.25759 0.34304 0.90634 1.00000
  F6 F 0.74241 0.65696 0.09366 1.00000
  F7 F 0.75792 0.61061 0.43667 1.00000
  F8 F 0.24208 0.38939 0.56333 1.00000
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