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Ga2FeMo

Alexandria ALEX

Alex-ID: agm002829763 · Space group: I-42d (#122)

Basic Information

Formula
Ga2FeMo
Alex-ID
agm002829763
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.72
ų
Cell a
6.8453
Å
Cell b
6.8453
Å
Cell c
5.5035
Å
α angle
51.54
°
β angle
51.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2FeMo
Mo
2.00 · 25.0%
Fe
2.00 · 25.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6045
eV/atom
Formation energy
0.4065
eV/atom
Corrected total energy
-47.4532
eV
Raw total energy
-47.4532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
8.2925
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

GaFe3 Ga3Fe GaMo3

Computed at

2017-01-25 03:13:32

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: agm002829763).

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 agm002829763
data_agm002829763
_cell_length_a     6.84533
_cell_length_b     6.84533
_cell_length_c     5.50348
_cell_angle_alpha  51.54426
_cell_angle_beta   51.54426
_cell_angle_gamma  90.00000
_cell_volume       122.72079
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
  Ga1 Ga 0.59760 0.12500 0.25000 1.00000
  Ga2 Ga 0.15240 0.62500 0.25000 1.00000
  Ga3 Ga 0.37500 0.40240 0.75000 1.00000
  Ga4 Ga 0.87500 0.84760 0.75000 1.00000
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