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HEAS Data Platform · Materials Science Database

TlGaNiF6

Alexandria ALEX

Alex-ID: agm065992807 · Space group: P-31c (#163)

Basic Information

Formula
TlGaNiF6
Alex-ID
agm065992807
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
298.42
ų
Cell a
5.3134
Å
Cell b
5.3134
Å
Cell c
12.2054
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlGaNiF6
Tl
2.00 · 11.1%
Ga
2.00 · 11.1%
Ni
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5238
eV/atom
Corrected total energy
-84.8331
eV
Raw total energy
-80.5051
eV

Electronic Structure

Indirect band gap
4.4381
eV
Direct band gap
4.5659
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9369
μB

Additional Information

Prototype ID

ABCD6_688_spg15

Decomposition

TlGaNiF6

Computed at

2024-08-26 00:05:16.746943

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: agm065992807).

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 agm065992807
data_agm065992807
_cell_length_a     5.31341
_cell_length_b     5.31341
_cell_length_c     12.20539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       298.42122
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.66667 0.33333 0.25000 1.00000
  Ga2 Ga 0.33333 0.66667 0.75000 1.00000
  Ni1 Ni 0.33333 0.66667 0.25000 1.00000
  Ni2 Ni 0.66667 0.33333 0.75000 1.00000
  F1 F 0.62899 0.61437 0.16126 1.00000
  F2 F 0.98538 0.37101 0.16126 1.00000
  F3 F 0.37101 0.98538 0.66126 1.00000
  F4 F 0.01462 0.62899 0.83874 1.00000
  F5 F 0.38563 0.37101 0.33874 1.00000
  F6 F 0.98538 0.61437 0.33874 1.00000
  F7 F 0.61437 0.98538 0.83874 1.00000
  F8 F 0.62899 0.01462 0.33874 1.00000
  F9 F 0.01462 0.38563 0.66126 1.00000
  F10 F 0.38563 0.01462 0.16126 1.00000
  F11 F 0.61437 0.62899 0.66126 1.00000
  F12 F 0.37101 0.38563 0.83874 1.00000
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