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TlGaF6

Alexandria ALEX

Alex-ID: agm076160929 · Space group: P1 (#1)

Basic Information

Formula
TlGaF6
Alex-ID
agm076160929
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.33
ų
Cell a
5.1038
Å
Cell b
5.1078
Å
Cell c
5.3292
Å
α angle
101.85
°
β angle
96.37
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaF6
Tl
1.00 · 12.5%
Ga
1.00 · 12.5%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0385
eV/atom
Formation energy
-2.5078
eV/atom
Corrected total energy
-33.9816
eV
Raw total energy
-33.9816
eV

Electronic Structure

Indirect band gap
2.6236
eV
Direct band gap
2.6326
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC6_529_spg2

Decomposition

TlGaF6

Computed at

2025-02-27 05:27:24

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: agm076160929).

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 agm076160929
data_agm076160929
_cell_length_a     5.10378
_cell_length_b     5.10778
_cell_length_c     5.32921
_cell_angle_alpha  101.85441
_cell_angle_beta   96.36965
_cell_angle_gamma  118.16740
_cell_volume       116.32983
_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
  Tl1 Tl 0.20338 0.54258 0.76876 1.00000
  Ga1 Ga 0.72526 0.70764 0.28485 1.00000
  F1 F 0.97080 0.63093 0.06863 1.00000
  F2 F 0.47554 0.77611 0.50749 1.00000
  F3 F 0.80160 0.49086 0.51331 1.00000
  F4 F 0.36397 0.34450 0.04704 1.00000
  F5 F 0.63307 0.91884 0.05782 1.00000
  F6 F 0.07642 0.08853 0.50206 1.00000
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