Navigation

HEAS Data Platform · Materials Science Database

NbAlCo

Alexandria ALEX

Alex-ID: agm005235350 · Space group: Amm2 (#38)

Basic Information

Formula
NbAlCo
Alex-ID
agm005235350
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.93
ų
Cell a
4.9283
Å
Cell b
4.9283
Å
Cell c
7.9664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlCo
Nb
4.00 · 33.3%
Al
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.3798
eV/atom
Corrected total energy
-88.3140
eV
Raw total energy
-88.3140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
12.2832
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Nb2Al NbAlCo2 AlCo

Computed at

2023-04-21 11:39:47.268350

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: agm005235350).

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 agm005235350
data_agm005235350
_cell_length_a     4.92825
_cell_length_b     4.92825
_cell_length_c     7.96638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  118.56600
_cell_volume       169.93124
_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 0.33328 0.66672 0.20561 1.00000
  Nb2 Nb 0.66352 0.33648 0.32540 1.00000
  Nb3 Nb 0.66352 0.33648 0.67460 1.00000
  Nb4 Nb 0.33328 0.66672 0.79439 1.00000
  Al1 Al 0.99139 0.00861 0.26167 1.00000
  Al2 Al 0.99139 0.00861 0.73833 1.00000
  Al3 Al 0.83537 0.65095 0.00000 1.00000
  Al4 Al 0.34905 0.16463 0.00000 1.00000
  Co1 Co 0.83747 0.16253 0.00000 1.00000
  Co2 Co 0.17551 0.34529 0.50000 1.00000
  Co3 Co 0.65471 0.82449 0.50000 1.00000
  Co4 Co 0.17149 0.82851 0.50000 1.00000
Get direct link