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NbFe2

Alexandria ALEX

Alex-ID: agm005238337 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
NbFe2
Alex-ID
agm005238337
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
315.93
ų
Cell a
4.8238
Å
Cell b
4.8238
Å
Cell c
15.6774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe2
Nb
8.00 · 33.3%
Fe
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-219.3738
eV
Raw total energy
-219.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
33.5433
Total magnetisation
19.4289
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

NbFe2

Computed at

2023-05-09 12:55:17.612664

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: agm005238337).

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 agm005238337
data_agm005238337
_cell_length_a     4.82382
_cell_length_b     4.82382
_cell_length_c     15.67740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.92686
_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 0.00000 0.40684 1.00000
  Nb2 Nb 0.00000 0.00000 0.59316 1.00000
  Nb3 Nb 0.00000 0.00000 0.90684 1.00000
  Nb4 Nb 0.00000 0.00000 0.09316 1.00000
  Nb5 Nb 0.33333 0.66667 0.65575 1.00000
  Nb6 Nb 0.66667 0.33333 0.34425 1.00000
  Nb7 Nb 0.66667 0.33333 0.15575 1.00000
  Nb8 Nb 0.33333 0.66667 0.84425 1.00000
  Fe1 Fe 0.33333 0.66667 0.37461 1.00000
  Fe2 Fe 0.66667 0.33333 0.62539 1.00000
  Fe3 Fe 0.66667 0.33333 0.87461 1.00000
  Fe4 Fe 0.33333 0.66667 0.12539 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.50000 1.00000
  Fe7 Fe 0.00000 0.50000 0.50000 1.00000
  Fe8 Fe 0.50000 0.50000 0.00000 1.00000
  Fe9 Fe 0.50000 0.00000 0.00000 1.00000
  Fe10 Fe 0.00000 0.50000 0.00000 1.00000
  Fe11 Fe 0.16459 0.83541 0.25000 1.00000
  Fe12 Fe 0.16459 0.32919 0.25000 1.00000
  Fe13 Fe 0.67081 0.83541 0.25000 1.00000
  Fe14 Fe 0.83541 0.16459 0.75000 1.00000
  Fe15 Fe 0.83541 0.67081 0.75000 1.00000
  Fe16 Fe 0.32919 0.16459 0.75000 1.00000
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