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GaFeAg2

Alexandria ALEX

Alex-ID: agm002829783 · Space group: I-42d (#122)

Basic Information

Formula
GaFeAg2
Alex-ID
agm002829783
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
139.12
ų
Cell a
3.7742
Å
Cell b
3.7742
Å
Cell c
10.1243
Å
α angle
79.26
°
β angle
79.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFeAg2
Ga
2.00 · 25.0%
Ag
4.00 · 50.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4674
eV/atom
Formation energy
0.3766
eV/atom
Corrected total energy
-31.3762
eV
Raw total energy
-31.3762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.2719
Total magnetisation
5.1334
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

GaFe3 Ga3Fe Ag

Computed at

2016-01-11 21:00:49

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: agm002829783).

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 agm002829783
data_agm002829783
_cell_length_a     3.77421
_cell_length_b     3.77421
_cell_length_c     10.12429
_cell_angle_alpha  79.25759
_cell_angle_beta   79.25759
_cell_angle_gamma  90.00000
_cell_volume       139.11636
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.75000 0.25000 0.50000 1.00000
  Ag1 Ag 0.62433 0.12500 0.25000 1.00000
  Ag2 Ag 0.12567 0.62500 0.25000 1.00000
  Ag3 Ag 0.37500 0.37567 0.75000 1.00000
  Ag4 Ag 0.87500 0.87433 0.75000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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