Navigation

HEAS Data Platform · Materials Science Database

Ga(FeNi)3

Alexandria ALEX

Alex-ID: agm005991836 · Space group: Cmmm (#65)

Basic Information

Formula
Ga(FeNi)3
Alex-ID
agm005991836
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.20
ų
Cell a
5.8053
Å
Cell b
5.8053
Å
Cell c
5.1703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(FeNi)3
Ga
2.00 · 14.3%
Fe
6.00 · 42.9%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2291
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-90.6548
eV
Raw total energy
-90.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
14.6594
Total magnetisation
19.1086
μB

Additional Information

Prototype ID

AB3C3_610_spg65

Decomposition

FeNi GaNi2 Fe

Computed at

2023-08-04 23:10:05.812868

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: agm005991836).

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 agm005991836
data_agm005991836
_cell_length_a     5.80533
_cell_length_b     5.80533
_cell_length_c     5.17032
_cell_angle_alpha  89.99974
_cell_angle_beta   89.99974
_cell_angle_gamma  88.66887
_cell_volume       174.20227
_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 0.27009 0.27009 0.00001 1.00000
  Ga2 Ga 0.72991 0.72991 0.99999 1.00000
  Fe1 Fe 0.25959 0.25959 0.50001 1.00000
  Fe2 Fe 0.31608 0.68392 0.50000 1.00000
  Fe3 Fe 0.68392 0.31608 0.50000 1.00000
  Fe4 Fe 0.26307 0.73693 1.00000 1.00000
  Fe5 Fe 0.73693 0.26307 0.00000 1.00000
  Fe6 Fe 0.74041 0.74041 0.49999 1.00000
  Ni1 Ni 1.00000 1.00000 0.74431 1.00000
  Ni2 Ni 0.50000 0.00000 0.25501 1.00000
  Ni3 Ni 0.00000 0.50000 0.25501 1.00000
  Ni4 Ni 0.50000 1.00000 0.74499 1.00000
  Ni5 Ni 1.00000 0.50000 0.74499 1.00000
  Ni6 Ni 0.00000 0.00000 0.25569 1.00000
Get direct link