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Nb2AlFe3

Alexandria ALEX

Alex-ID: agm033499052 · Space group: Amm2 (#38)

Basic Information

Formula
Nb2AlFe3
Alex-ID
agm033499052
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
165.52
ų
Cell a
4.8800
Å
Cell b
4.8800
Å
Cell c
7.9377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2AlFe3
Nb
4.00 · 33.3%
Al
2.00 · 16.7%
Fe
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.2204
eV/atom
Corrected total energy
-101.1912
eV
Raw total energy
-101.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
14.9456
Total magnetisation
8.5811
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Nb6Fe7 NbAlFe2 Nb

Computed at

2025-04-13 12:37:57

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: agm033499052).

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 agm033499052
data_agm033499052
_cell_length_a     4.88000
_cell_length_b     4.88000
_cell_length_c     7.93770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.87988
_cell_volume       165.52223
_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 0.33343 0.66657 0.30357 1.00000
  Nb2 Nb 0.66778 0.33222 0.18386 1.00000
  Nb3 Nb 0.66778 0.33222 0.81614 1.00000
  Nb4 Nb 0.33343 0.66657 0.69643 1.00000
  Al1 Al 0.83416 0.66292 0.50000 1.00000
  Al2 Al 0.33708 0.16584 0.50000 1.00000
  Fe1 Fe 0.83387 0.16613 0.50000 1.00000
  Fe2 Fe 0.16937 0.33604 0.00000 1.00000
  Fe3 Fe 0.66396 0.83063 0.00000 1.00000
  Fe4 Fe 0.16938 0.83062 0.00000 1.00000
  Fe5 Fe 0.99722 0.00278 0.75572 1.00000
  Fe6 Fe 0.99722 0.00278 0.24428 1.00000
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