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NbAlFe

Alexandria ALEX

Alex-ID: agm005697744 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NbAlFe
Alex-ID
agm005697744
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.49
ų
Cell a
4.9528
Å
Cell b
4.9528
Å
Cell c
4.9528
Å
α angle
90.87
°
β angle
118.30
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlFe
Nb
2.00 · 33.3%
Al
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.3345
eV/atom
Corrected total energy
-46.5627
eV
Raw total energy
-46.5627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.9758
Total magnetisation
3.1723
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

NbAlFe2 Nb2Al NbAl3

Computed at

2023-06-16 20:21:08.329633

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: agm005697744).

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 agm005697744
data_agm005697744
_cell_length_a     4.95279
_cell_length_b     4.95279
_cell_length_c     4.95279
_cell_angle_alpha  90.87044
_cell_angle_beta   118.30018
_cell_angle_gamma  120.71163
_cell_volume       86.49179
_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 0.25000 0.12501 0.87501 1.00000
  Nb2 Nb 0.75000 0.87499 0.12499 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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