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Li2TlGaF8

Alexandria ALEX

Alex-ID: agm084454522 · Space group: Imm2 (#44)

Basic Information

Formula
Li2TlGaF8
Alex-ID
agm084454522
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
149.64
ų
Cell a
5.8016
Å
Cell b
5.8016
Å
Cell c
5.8016
Å
α angle
113.44
°
β angle
109.29
°
γ angle
105.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TlGaF8
Li
2.00 · 16.7%
Tl
1.00 · 8.3%
Ga
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.7650
eV/atom
Corrected total energy
-53.7680
eV
Raw total energy
-53.7680
eV

Electronic Structure

Indirect band gap
2.8594
eV
Direct band gap
2.8594
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_340_spg216

Decomposition

LiTlF4 LiGaF4

Computed at

2025-03-01 07:24:55

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: agm084454522).

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 agm084454522
data_agm084454522
_cell_length_a     5.80155
_cell_length_b     5.80155
_cell_length_c     5.80155
_cell_angle_alpha  113.43690
_cell_angle_beta   109.28584
_cell_angle_gamma  105.78212
_cell_volume       149.64358
_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
  Li1 Li 0.00000 0.92568 0.92568 1.00000
  Li2 Li 0.50000 0.17941 0.67941 1.00000
  Tl1 Tl 0.00000 0.40131 0.40131 1.00000
  Ga1 Ga 0.50000 0.65902 0.15902 1.00000
  F1 F 0.20327 0.67638 0.87965 1.00000
  F2 F 0.32115 0.71370 0.39255 1.00000
  F3 F 0.79673 0.67638 0.47310 1.00000
  F4 F 0.67885 0.07140 0.39255 1.00000
  F5 F 0.21135 0.15069 0.36204 1.00000
  F6 F 0.31410 0.26098 0.94688 1.00000
  F7 F 0.78865 0.15069 0.93935 1.00000
  F8 F 0.68590 0.63278 0.94688 1.00000
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