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YGa4F12

Alexandria ALEX

Alex-ID: agm099674271 · Space group: P1 (#1)

Basic Information

Formula
YGa4F12
Alex-ID
agm099674271
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.14
ų
Cell a
3.8278
Å
Cell b
7.5968
Å
Cell c
9.9208
Å
α angle
88.28
°
β angle
83.06
°
γ angle
88.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGa4F12
Y
1.00 · 5.9%
Ga
4.00 · 23.5%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-2.9832
eV/atom
Corrected total energy
-86.3411
eV
Raw total energy
-86.3411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1065_spg1

Decomposition

YGaF6 GaF3 Ga

Computed at

2025-04-22 02:33:52

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: agm099674271).

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 agm099674271
data_agm099674271
_cell_length_a     3.82776
_cell_length_b     7.59685
_cell_length_c     9.92083
_cell_angle_alpha  88.28358
_cell_angle_beta   83.06450
_cell_angle_gamma  88.20704
_cell_volume       286.13580
_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
  Y1 Y 0.51873 0.23372 0.23903 1.00000
  Ga1 Ga 0.21613 0.19001 0.89215 1.00000
  Ga2 Ga 0.41515 0.66825 0.92852 1.00000
  Ga3 Ga 0.85991 0.98651 0.58584 1.00000
  Ga4 Ga 0.39338 0.72211 0.30452 1.00000
  F1 F 0.67020 0.17375 0.98664 1.00000
  F2 F 0.41767 0.62950 0.11519 1.00000
  F3 F 0.94000 0.15897 0.37364 1.00000
  F4 F 0.33453 0.81452 0.47705 1.00000
  F5 F 0.43281 0.95128 0.21627 1.00000
  F6 F 0.41520 0.47799 0.35493 1.00000
  F7 F 0.40859 0.89448 0.86196 1.00000
  F8 F 0.43289 0.45325 0.84753 1.00000
  F9 F 0.04170 0.32743 0.14736 1.00000
  F10 F 0.89778 0.72071 0.29475 1.00000
  F11 F 0.18754 0.17701 0.70440 1.00000
  F12 F 0.91780 0.67050 0.92021 1.00000
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