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Nb2VFe3

Alexandria ALEX

Alex-ID: agm034781585 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nb2VFe3
Alex-ID
agm034781585
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
163.39
ų
Cell a
4.9151
Å
Cell b
4.9151
Å
Cell c
7.8098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2VFe3
Nb
4.00 · 33.3%
V
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-111.2663
eV
Raw total energy
-111.2663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2891
Total magnetisation
7.1736
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

Nb2VFe3

Computed at

2025-03-07 20:50:04

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: agm034781585).

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 agm034781585
data_agm034781585
_cell_length_a     4.91506
_cell_length_b     4.91506
_cell_length_c     7.80978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.39045
_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 0.66667 0.33333 0.43624 1.00000
  Nb2 Nb 0.33333 0.66667 0.56376 1.00000
  Nb3 Nb 0.33333 0.66667 0.93624 1.00000
  Nb4 Nb 0.66667 0.33333 0.06376 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.17209 0.34417 0.25000 1.00000
  Fe2 Fe 0.34417 0.17209 0.75000 1.00000
  Fe3 Fe 0.82791 0.65583 0.75000 1.00000
  Fe4 Fe 0.17209 0.82791 0.25000 1.00000
  Fe5 Fe 0.82791 0.17209 0.75000 1.00000
  Fe6 Fe 0.65583 0.82791 0.25000 1.00000
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