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AlCo(OF)6

Alexandria ALEX

Alex-ID: agm005275014 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
AlCo(OF)6
Alex-ID
agm005275014
Elements
4
Sites
28
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.54
ų
Cell a
7.6629
Å
Cell b
7.6629
Å
Cell c
5.9116
Å
α angle
91.43
°
β angle
91.43
°
γ angle
96.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCo(OF)6
Al
2.00 · 7.1%
Co
2.00 · 7.1%
O
12.00 · 42.9%
F
12.00 · 42.9%

Energy & Stability

Energy above hull
0.9184
eV/atom
Formation energy
-0.9639
eV/atom
Corrected total energy
-125.2729
eV
Raw total energy
-113.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
13.8068
Total magnetisation
24.1340
μB

Additional Information

Prototype ID

ABC6D6_53_spg12

Decomposition

Co(OF)2 CoO8 AlF3 O2F

Computed at

2023-05-12 03:57:03.954478

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: agm005275014).

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 agm005275014
data_agm005275014
_cell_length_a     7.66293
_cell_length_b     7.66293
_cell_length_c     5.91159
_cell_angle_alpha  91.42746
_cell_angle_beta   91.42746
_cell_angle_gamma  96.67387
_cell_volume       344.53700
_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
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  O1 O 0.52531 0.52531 0.70476 1.00000
  O2 O 0.47469 0.47469 0.29524 1.00000
  O3 O 0.84177 0.15823 0.00000 1.00000
  O4 O 0.15823 0.84177 0.00000 1.00000
  O5 O 0.16379 0.16379 0.14183 1.00000
  O6 O 0.83621 0.83621 0.85817 1.00000
  O7 O 0.07946 0.07946 0.74005 1.00000
  O8 O 0.92054 0.92054 0.25995 1.00000
  O9 O 0.26299 0.47296 0.96375 1.00000
  O10 O 0.73701 0.52704 0.03625 1.00000
  O11 O 0.52704 0.73701 0.03625 1.00000
  O12 O 0.47296 0.26299 0.96375 1.00000
  F1 F 0.22045 0.46806 0.60100 1.00000
  F2 F 0.77955 0.53194 0.39900 1.00000
  F3 F 0.53194 0.77955 0.39900 1.00000
  F4 F 0.46806 0.22045 0.60100 1.00000
  F5 F 0.90692 0.39555 0.74845 1.00000
  F6 F 0.09308 0.60445 0.25155 1.00000
  F7 F 0.60445 0.09308 0.25155 1.00000
  F8 F 0.39555 0.90692 0.74845 1.00000
  F9 F 0.97937 0.28306 0.35142 1.00000
  F10 F 0.02063 0.71694 0.64858 1.00000
  F11 F 0.71694 0.02063 0.64858 1.00000
  F12 F 0.28306 0.97937 0.35142 1.00000
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