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AlF

Alexandria ALEX

Alex-ID: agm004445339 · Space group: Pm-3n (#223)

Basic Information

Formula
AlF
Alex-ID
agm004445339
Elements
2
Sites
12
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
323.69
ų
Cell a
6.8661
Å
Cell b
6.8661
Å
Cell c
6.8661
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlF
Al
6.00 · 50.0%
F
6.00 · 50.0%

Energy & Stability

Energy above hull
1.3373
eV/atom
Formation energy
-1.2565
eV/atom
Corrected total energy
-46.0740
eV
Raw total energy
-46.0740
eV

Electronic Structure

Indirect band gap
1.4553
eV
Direct band gap
1.5502
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2124_spg223

Decomposition

AlF3 Al

Computed at

2022-05-30 04:12:46.399928

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: agm004445339).

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 agm004445339
data_agm004445339
_cell_length_a     6.86609
_cell_length_b     6.86609
_cell_length_c     6.86609
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.68945
_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 0.25000 0.00000 0.50000 1.00000
  Al2 Al 0.75000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.25000 1.00000
  Al4 Al 0.00000 0.50000 0.75000 1.00000
  Al5 Al 0.50000 0.25000 0.00000 1.00000
  Al6 Al 0.50000 0.75000 0.00000 1.00000
  F1 F 0.25000 0.50000 0.00000 1.00000
  F2 F 0.75000 0.50000 0.00000 1.00000
  F3 F 0.50000 0.00000 0.25000 1.00000
  F4 F 0.50000 0.00000 0.75000 1.00000
  F5 F 0.00000 0.25000 0.50000 1.00000
  F6 F 0.00000 0.75000 0.50000 1.00000
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