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ThGa4F12

Alexandria ALEX

Alex-ID: agm099554648 · Space group: P1 (#1)

Basic Information

Formula
ThGa4F12
Alex-ID
agm099554648
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
346.85
ų
Cell a
4.6347
Å
Cell b
8.6781
Å
Cell c
8.9018
Å
α angle
89.57
°
β angle
90.34
°
γ angle
104.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGa4F12
Th
1.00 · 5.9%
Ga
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-3.0783
eV/atom
Corrected total energy
-88.9169
eV
Raw total energy
-88.9169
eV

Electronic Structure

Indirect band gap
2.5864
eV
Direct band gap
2.8415
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1059_spg1

Decomposition

GaF3 Ga ThF4

Computed at

2025-04-22 03:53:43

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: agm099554648).

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 agm099554648
data_agm099554648
_cell_length_a     4.63471
_cell_length_b     8.67806
_cell_length_c     8.90183
_cell_angle_alpha  89.56843
_cell_angle_beta   90.34397
_cell_angle_gamma  104.34905
_cell_volume       346.85176
_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
  Th1 Th 0.46404 0.80123 0.62579 1.00000
  Ga1 Ga 0.98893 0.10024 0.96630 1.00000
  Ga2 Ga 0.67899 0.17393 0.32403 1.00000
  Ga3 Ga 0.86928 0.53563 0.96830 1.00000
  Ga4 Ga 0.72723 0.49528 0.46755 1.00000
  F1 F 0.60361 0.01159 0.76371 1.00000
  F2 F 0.50576 0.97858 0.42057 1.00000
  F3 F 0.61463 0.54685 0.65885 1.00000
  F4 F 0.71359 0.40465 0.27252 1.00000
  F5 F 0.28112 0.68738 0.83831 1.00000
  F6 F 0.65044 0.68205 0.39673 1.00000
  F7 F 0.56125 0.11485 0.13497 1.00000
  F8 F 0.62333 0.27465 0.51477 1.00000
  F9 F 0.99106 0.85145 0.62560 1.00000
  F10 F 0.12946 0.56374 0.50356 1.00000
  F11 F 0.02323 0.34038 0.93392 1.00000
  F12 F 0.07406 0.18751 0.33451 1.00000
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