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GaClF2

Alexandria ALEX

Alex-ID: agm071007410 · Space group: P4_332 (#212)

Basic Information

Formula
GaClF2
Alex-ID
agm071007410
Elements
3
Sites
16
Space group
P4_332 (#212)
Crystal system
cubic
Volume
350.50
ų
Cell a
7.0507
Å
Cell b
7.0507
Å
Cell c
7.0507
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaClF2
Ga
4.00 · 25.0%
Cl
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3289
eV/atom
Formation energy
-2.1533
eV/atom
Corrected total energy
-62.9495
eV
Raw total energy
-62.9495
eV

Electronic Structure

Indirect band gap
4.0548
eV
Direct band gap
4.0748
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

ABC2_180_spg62

Decomposition

GaCl3 GaF3

Computed at

2024-08-06 14:36:14.411937

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: agm071007410).

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 agm071007410
data_agm071007410
_cell_length_a     7.05068
_cell_length_b     7.05068
_cell_length_c     7.05068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.50361
_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
  Ga1 Ga 0.12500 0.12500 0.12500 1.00000
  Ga2 Ga 0.37500 0.87500 0.62500 1.00000
  Ga3 Ga 0.87500 0.62500 0.37500 1.00000
  Ga4 Ga 0.62500 0.37500 0.87500 1.00000
  Cl1 Cl 0.62500 0.62500 0.62500 1.00000
  Cl2 Cl 0.87500 0.37500 0.12500 1.00000
  Cl3 Cl 0.37500 0.12500 0.87500 1.00000
  Cl4 Cl 0.12500 0.87500 0.37500 1.00000
  F1 F 0.26802 0.26802 0.26802 1.00000
  F2 F 0.23198 0.73198 0.76802 1.00000
  F3 F 0.73198 0.76802 0.23198 1.00000
  F4 F 0.76802 0.23198 0.73198 1.00000
  F5 F 0.51802 0.01802 0.48198 1.00000
  F6 F 0.98198 0.98198 0.98198 1.00000
  F7 F 0.01802 0.48198 0.51802 1.00000
  F8 F 0.48198 0.51802 0.01802 1.00000
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