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YGaF6

Alexandria ALEX

Alex-ID: agm071004835 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
YGaF6
Alex-ID
agm071004835
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
793.93
ų
Cell a
9.2597
Å
Cell b
9.2597
Å
Cell c
9.2597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGaF6
Y
4.00 · 12.5%
Ga
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.1258
eV/atom
Formation energy
-3.5896
eV/atom
Corrected total energy
-186.9308
eV
Raw total energy
-186.9308
eV

Electronic Structure

Indirect band gap
6.4064
eV
Direct band gap
6.4064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0780
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

YGaF6

Computed at

2024-08-06 17:21:04.239000

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: agm071004835).

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 agm071004835
data_agm071004835
_cell_length_a     9.25965
_cell_length_b     9.25965
_cell_length_c     9.25965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       793.93345
_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 0.62500 0.62500 0.62500 1.00000
  Y2 Y 0.87500 0.37500 0.12500 1.00000
  Y3 Y 0.37500 0.12500 0.87500 1.00000
  Y4 Y 0.12500 0.87500 0.37500 1.00000
  Ga1 Ga 0.12500 0.12500 0.12500 1.00000
  Ga2 Ga 0.37500 0.87500 0.62500 1.00000
  Ga3 Ga 0.87500 0.62500 0.37500 1.00000
  Ga4 Ga 0.62500 0.37500 0.87500 1.00000
  F1 F 0.16677 0.87689 0.61086 1.00000
  F2 F 0.33323 0.12311 0.11086 1.00000
  F3 F 0.83323 0.37689 0.88914 1.00000
  F4 F 0.66677 0.62311 0.38914 1.00000
  F5 F 0.61086 0.16677 0.87689 1.00000
  F6 F 0.11086 0.33323 0.12311 1.00000
  F7 F 0.88914 0.83323 0.37689 1.00000
  F8 F 0.38914 0.66677 0.62311 1.00000
  F9 F 0.87689 0.61086 0.16677 1.00000
  F10 F 0.12311 0.11086 0.33323 1.00000
  F11 F 0.37689 0.88914 0.83323 1.00000
  F12 F 0.62311 0.38914 0.66677 1.00000
  F13 F 0.12689 0.91677 0.13914 1.00000
  F14 F 0.37311 0.08323 0.63914 1.00000
  F15 F 0.62689 0.58323 0.86086 1.00000
  F16 F 0.87311 0.41677 0.36086 1.00000
  F17 F 0.41677 0.36086 0.87311 1.00000
  F18 F 0.58323 0.86086 0.62689 1.00000
  F19 F 0.08323 0.63914 0.37311 1.00000
  F20 F 0.91677 0.13914 0.12689 1.00000
  F21 F 0.86086 0.62689 0.58323 1.00000
  F22 F 0.36086 0.87311 0.41677 1.00000
  F23 F 0.13914 0.12689 0.91677 1.00000
  F24 F 0.63914 0.37311 0.08323 1.00000
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