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Nb2GaFe5Re2

Alexandria ALEX

Alex-ID: agm005141128 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Nb2GaFe5Re2
Alex-ID
agm005141128
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
290.79
ų
Cell a
3.8068
Å
Cell b
8.7400
Å
Cell c
8.7400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2GaFe5Re2
Nb
4.00 · 20.0%
Ga
2.00 · 10.0%
Fe
10.00 · 50.0%
Re
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3958
eV/atom
Formation energy
0.2280
eV/atom
Corrected total energy
-176.1960
eV
Raw total energy
-176.1960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.9624
Total magnetisation
10.9222
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

NbGaFe2 NbRe Fe Fe7Re6

Computed at

2022-07-14 19:33:52.314157

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: agm005141128).

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 agm005141128
data_agm005141128
_cell_length_a     3.80676
_cell_length_b     8.73999
_cell_length_c     8.73999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.78862
_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 0.00000 0.67348 0.17348 1.00000
  Nb2 Nb 0.00000 0.32652 0.82652 1.00000
  Nb3 Nb 0.00000 0.17348 0.32652 1.00000
  Nb4 Nb 0.00000 0.82652 0.67348 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.19786 0.05672 1.00000
  Fe2 Fe 0.50000 0.80214 0.94328 1.00000
  Fe3 Fe 0.50000 0.05672 0.80214 1.00000
  Fe4 Fe 0.50000 0.69786 0.44328 1.00000
  Fe5 Fe 0.50000 0.94328 0.19786 1.00000
  Fe6 Fe 0.50000 0.30214 0.55672 1.00000
  Fe7 Fe 0.50000 0.55672 0.69786 1.00000
  Fe8 Fe 0.50000 0.44328 0.30214 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Re1 Re 0.00000 0.12557 0.62557 1.00000
  Re2 Re 0.00000 0.87443 0.37443 1.00000
  Re3 Re 0.00000 0.62557 0.87443 1.00000
  Re4 Re 0.00000 0.37443 0.12557 1.00000
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