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Nb2GaFe3

Alexandria ALEX

Alex-ID: agm003433720 · Space group: Fmmm (#69)

Basic Information

Formula
Nb2GaFe3
Alex-ID
agm003433720
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
172.23
ų
Cell a
5.1168
Å
Cell b
5.1168
Å
Cell c
7.9040
Å
α angle
99.88
°
β angle
99.88
°
γ angle
118.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GaFe3
Nb
4.00 · 33.3%
Ga
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2475
eV/atom
Formation energy
-0.0035
eV/atom
Corrected total energy
-97.1564
eV
Raw total energy
-97.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.9117
Total magnetisation
11.2373
μB

Additional Information

Prototype ID

AB2C3_862_spg69

Decomposition

Nb2GaFe3

Computed at

2022-02-13 02:15:51.045375

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: agm003433720).

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 agm003433720
data_agm003433720
_cell_length_a     5.11684
_cell_length_b     5.11684
_cell_length_c     7.90404
_cell_angle_alpha  99.87980
_cell_angle_beta   99.87980
_cell_angle_gamma  118.02853
_cell_volume       172.22870
_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
  Nb1 Nb 0.25000 0.75000 0.50000 1.00000
  Nb2 Nb 0.75115 0.75115 1.00000 1.00000
  Nb3 Nb 0.75000 0.25000 0.50000 1.00000
  Nb4 Nb 0.24885 0.24885 0.00000 1.00000
  Ga1 Ga 0.67052 0.67052 0.34105 1.00000
  Ga2 Ga 0.32948 0.32948 0.65895 1.00000
  Fe1 Fe 0.33530 0.83176 0.16706 1.00000
  Fe2 Fe 0.16824 0.66470 0.83294 1.00000
  Fe3 Fe 0.66470 0.16824 0.83294 1.00000
  Fe4 Fe 0.83176 0.33530 0.16706 1.00000
  Fe5 Fe 0.15623 0.15623 0.31245 1.00000
  Fe6 Fe 0.84377 0.84377 0.68755 1.00000
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