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Zr2NbFe3

Alexandria ALEX

Alex-ID: agm033444567 · Space group: R-3m (#166)

Basic Information

Formula
Zr2NbFe3
Alex-ID
agm033444567
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.51
ų
Cell a
5.0405
Å
Cell b
5.0405
Å
Cell c
5.0405
Å
α angle
61.95
°
β angle
61.95
°
γ angle
61.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2NbFe3
Zr
2.00 · 33.3%
Nb
1.00 · 16.7%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-53.6064
eV
Raw total energy
-53.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
6.3098
Total magnetisation
2.5799
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ZrNb17 Zr3Fe ZrFe2

Computed at

2025-04-13 15:53:48

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: agm033444567).

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 agm033444567
data_agm033444567
_cell_length_a     5.04046
_cell_length_b     5.04046
_cell_length_c     5.04046
_cell_angle_alpha  61.95300
_cell_angle_beta   61.95300
_cell_angle_gamma  61.95300
_cell_volume       94.50823
_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
  Zr1 Zr 0.37556 0.37556 0.37556 1.00000
  Zr2 Zr 0.62444 0.62444 0.62444 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
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