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Y2Ga6Fe

Alexandria ALEX

Alex-ID: agm097501477 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Y2Ga6Fe
Alex-ID
agm097501477
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
170.07
ų
Cell a
4.4978
Å
Cell b
4.4978
Å
Cell c
8.4068
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ga6Fe
Y
2.00 · 22.2%
Ga
6.00 · 66.7%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.4307
eV/atom
Corrected total energy
-43.4411
eV
Raw total energy
-43.4411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.9839
Total magnetisation
0.9673
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

YGa2 Y(GaFe)6 Ga3Fe

Computed at

2025-04-06 20:55:33

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: agm097501477).

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 agm097501477
data_agm097501477
_cell_length_a     4.49785
_cell_length_b     4.49785
_cell_length_c     8.40678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.07437
_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 0.00000 0.00000 0.74665 1.00000
  Y2 Y 0.00000 0.00000 0.25335 1.00000
  Ga1 Ga 0.50000 0.50000 0.71115 1.00000
  Ga2 Ga 0.50000 0.50000 0.28885 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.00000 0.50000 0.50000 1.00000
  Ga5 Ga 0.50000 0.00000 0.00000 1.00000
  Ga6 Ga 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
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