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Dy(Ga2Fe)4

Alexandria ALEX

Alex-ID: agm003672235 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy(Ga2Fe)4
Alex-ID
agm003672235
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
191.67
ų
Cell a
5.0643
Å
Cell b
6.6528
Å
Cell c
6.6528
Å
α angle
81.67
°
β angle
67.63
°
γ angle
67.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ga2Fe)4
Dy
1.00 · 7.7%
Ga
8.00 · 61.5%
Fe
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.2843
eV/atom
Corrected total energy
-66.3853
eV
Raw total energy
-66.3853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4412
Total magnetisation
6.1509
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

Dy4Ga12Fe Dy(GaFe)6 Ga3Fe

Computed at

2022-04-20 21:25:08.210950

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: agm003672235).

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 agm003672235
data_agm003672235
_cell_length_a     5.06430
_cell_length_b     6.65279
_cell_length_c     6.65279
_cell_angle_alpha  81.67039
_cell_angle_beta   67.62823
_cell_angle_gamma  67.62823
_cell_volume       191.67309
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.33926 0.66074 1.00000
  Ga2 Ga 1.00000 0.66074 0.33926 1.00000
  Ga3 Ga 0.33926 0.66074 0.66074 1.00000
  Ga4 Ga 0.66074 0.33926 0.33926 1.00000
  Ga5 Ga 0.50000 0.77860 0.22140 1.00000
  Ga6 Ga 0.50000 0.22140 0.77860 1.00000
  Ga7 Ga 0.27860 0.22140 0.22140 1.00000
  Ga8 Ga 0.72140 0.77860 0.77860 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
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