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AlF

Alexandria ALEX

Alex-ID: agm004445337 · Space group: Pnma (#62)

Basic Information

Formula
AlF
Alex-ID
agm004445337
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
377.43
ų
Cell a
9.8528
Å
Cell b
4.8762
Å
Cell c
7.8561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlF
Al
8.00 · 50.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4209
eV/atom
Formation energy
-2.1729
eV/atom
Corrected total energy
-76.0949
eV
Raw total energy
-76.0949
eV

Electronic Structure

Indirect band gap
0.2486
eV
Direct band gap
0.2754
eV
DOS at Fermi level
1.1170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2739_spg62

Decomposition

AlF3 Al

Computed at

2022-05-30 04:39:45.199824

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: agm004445337).

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 agm004445337
data_agm004445337
_cell_length_a     9.85278
_cell_length_b     4.87617
_cell_length_c     7.85605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.43494
_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 0.32454 0.25000 0.48838 1.00000
  Al2 Al 0.82454 0.25000 0.01162 1.00000
  Al3 Al 0.67546 0.75000 0.51162 1.00000
  Al4 Al 0.17546 0.75000 0.98838 1.00000
  Al5 Al 0.14009 0.25000 0.86692 1.00000
  Al6 Al 0.64009 0.25000 0.63308 1.00000
  Al7 Al 0.85991 0.75000 0.13308 1.00000
  Al8 Al 0.35991 0.75000 0.36692 1.00000
  F1 F 0.45151 0.25000 0.66870 1.00000
  F2 F 0.95151 0.25000 0.83130 1.00000
  F3 F 0.54849 0.75000 0.33130 1.00000
  F4 F 0.04849 0.75000 0.16870 1.00000
  F5 F 0.17981 0.25000 0.63724 1.00000
  F6 F 0.67981 0.25000 0.86276 1.00000
  F7 F 0.82019 0.75000 0.36276 1.00000
  F8 F 0.32019 0.75000 0.13724 1.00000
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