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AlVGaF6

Alexandria ALEX

Alex-ID: agm005097136 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AlVGaF6
Alex-ID
agm005097136
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
137.36
ų
Cell a
5.3559
Å
Cell b
5.3564
Å
Cell c
5.5210
Å
α angle
89.92
°
β angle
90.11
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlVGaF6
Al
1.00 · 11.1%
V
1.00 · 11.1%
Ga
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-3.1050
eV/atom
Corrected total energy
-52.3622
eV
Raw total energy
-50.6802
eV

Electronic Structure

Indirect band gap
2.9092
eV
Direct band gap
2.9183
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_141_spg149

Decomposition

VGaF6 V8Ga41 VF2 AlF3

Computed at

2023-03-25 15:31:05.475495

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: agm005097136).

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 agm005097136
data_agm005097136
_cell_length_a     5.35591
_cell_length_b     5.35641
_cell_length_c     5.52099
_cell_angle_alpha  89.92305
_cell_angle_beta   90.10986
_cell_angle_gamma  60.13806
_cell_volume       137.35816
_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 0.33320 0.33320 0.49999 1.00000
  V1 V 0.66702 0.66709 0.49999 1.00000
  Ga1 Ga 0.00026 0.00034 0.99999 1.00000
  F1 F 0.03891 0.35228 0.31288 1.00000
  F2 F 0.35237 0.03907 0.68715 1.00000
  F3 F 0.60910 0.35137 0.68691 1.00000
  F4 F 0.04089 0.60688 0.68743 1.00000
  F5 F 0.35126 0.60898 0.31305 1.00000
  F6 F 0.60676 0.04084 0.31252 1.00000
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