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HEAS Data Platform · Materials Science Database

YGaI6

Alexandria ALEX

Alex-ID: agm071156475 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
YGaI6
Alex-ID
agm071156475
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,786.64
ų
Cell a
12.1342
Å
Cell b
12.1342
Å
Cell c
12.1342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YGaI6
Y
4.00 · 12.5%
Ga
4.00 · 12.5%
I
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-0.8562
eV/atom
Corrected total energy
-102.5716
eV
Raw total energy
-102.5716
eV

Electronic Structure

Indirect band gap
1.3579
eV
Direct band gap
1.3723
eV
DOS at Fermi level
-0.0047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

YI3 GaI3

Computed at

2024-08-06 19:54:40.013488

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: agm071156475).

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 agm071156475
data_agm071156475
_cell_length_a     12.13423
_cell_length_b     12.13423
_cell_length_c     12.13423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1786.63891
_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
  I1 I 0.60917 0.87544 0.62745 1.00000
  I2 I 0.89083 0.12456 0.12745 1.00000
  I3 I 0.39083 0.37544 0.87255 1.00000
  I4 I 0.10917 0.62456 0.37255 1.00000
  I5 I 0.62745 0.60917 0.87544 1.00000
  I6 I 0.12745 0.89083 0.12456 1.00000
  I7 I 0.87255 0.39083 0.37544 1.00000
  I8 I 0.37255 0.10917 0.62456 1.00000
  I9 I 0.87544 0.62745 0.60917 1.00000
  I10 I 0.12456 0.12745 0.89083 1.00000
  I11 I 0.37544 0.87255 0.39083 1.00000
  I12 I 0.62456 0.37255 0.10917 1.00000
  I13 I 0.12544 0.35917 0.12255 1.00000
  I14 I 0.37456 0.64083 0.62255 1.00000
  I15 I 0.62544 0.14083 0.87745 1.00000
  I16 I 0.87456 0.85917 0.37745 1.00000
  I17 I 0.85917 0.37745 0.87456 1.00000
  I18 I 0.14083 0.87745 0.62544 1.00000
  I19 I 0.64083 0.62255 0.37456 1.00000
  I20 I 0.35917 0.12255 0.12544 1.00000
  I21 I 0.87745 0.62544 0.14083 1.00000
  I22 I 0.37745 0.87456 0.85917 1.00000
  I23 I 0.12255 0.12544 0.35917 1.00000
  I24 I 0.62255 0.37456 0.64083 1.00000
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