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GaFe2Ni3

Alexandria ALEX

Alex-ID: agm017483149 · Space group: P2/m (#10)

Basic Information

Formula
GaFe2Ni3
Alex-ID
agm017483149
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
139.94
ų
Cell a
4.3680
Å
Cell b
5.1291
Å
Cell c
6.2482
Å
α angle
90.00
°
β angle
91.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaFe2Ni3
Ga
2.00 · 16.7%
Fe
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.1459
eV/atom
Corrected total energy
-76.3637
eV
Raw total energy
-76.3637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.9510
Total magnetisation
13.0225
μB

Additional Information

Prototype ID

AB2C3_1177_spg12

Decomposition

FeNi GaNi2 Fe

Computed at

2025-04-13 20:35:22

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: agm017483149).

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 agm017483149
data_agm017483149
_cell_length_a     4.36802
_cell_length_b     5.12905
_cell_length_c     6.24823
_cell_angle_alpha  90.00000
_cell_angle_beta   91.45595
_cell_angle_gamma  90.00000
_cell_volume       139.93883
_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 0.67546 0.00000 0.82727 1.00000
  Ga2 Ga 0.32454 0.00000 0.17273 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.66906 0.50000 0.82972 1.00000
  Fe4 Fe 0.33094 0.50000 0.17028 1.00000
  Ni1 Ni 0.17253 0.74537 0.83282 1.00000
  Ni2 Ni 0.50000 0.25283 0.50000 1.00000
  Ni3 Ni 0.82747 0.25463 0.16718 1.00000
  Ni4 Ni 0.17253 0.25463 0.83282 1.00000
  Ni5 Ni 0.82747 0.74537 0.16718 1.00000
  Ni6 Ni 0.50000 0.74717 0.50000 1.00000
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