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Ga3RhF12

Alexandria ALEX

Alex-ID: agm076497154 · Space group: R-3 (#148)

Basic Information

Formula
Ga3RhF12
Alex-ID
agm076497154
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
206.01
ų
Cell a
6.4400
Å
Cell b
6.4400
Å
Cell c
6.4400
Å
α angle
109.42
°
β angle
109.42
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3RhF12
Ga
3.00 · 18.8%
Rh
1.00 · 6.3%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-2.6467
eV/atom
Corrected total energy
-75.8333
eV
Raw total energy
-75.8333
eV

Electronic Structure

Indirect band gap
1.6889
eV
Direct band gap
1.6889
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1905
μB

Additional Information

Prototype ID

AB3C12_45_spg229

Decomposition

RhF3 GaF3

Computed at

2025-02-27 05:04:10

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: agm076497154).

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 agm076497154
data_agm076497154
_cell_length_a     6.44000
_cell_length_b     6.44000
_cell_length_c     6.44000
_cell_angle_alpha  109.41853
_cell_angle_beta   109.41853
_cell_angle_gamma  109.41853
_cell_volume       206.00637
_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 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  F1 F 0.20620 0.40367 0.69756 1.00000
  F2 F 0.59633 0.30244 0.79380 1.00000
  F3 F 0.40367 0.69756 0.20620 1.00000
  F4 F 0.79380 0.59633 0.30244 1.00000
  F5 F 0.68122 0.79618 0.99008 1.00000
  F6 F 0.99008 0.68122 0.79618 1.00000
  F7 F 0.00992 0.31878 0.20382 1.00000
  F8 F 0.31878 0.20382 0.00992 1.00000
  F9 F 0.20382 0.00992 0.31878 1.00000
  F10 F 0.69756 0.20620 0.40367 1.00000
  F11 F 0.30244 0.79380 0.59633 1.00000
  F12 F 0.79618 0.99008 0.68122 1.00000
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