Navigation

HEAS Data Platform · Materials Science Database

NbAlCu

Alexandria ALEX

Alex-ID: agm005663534 · Space group: Cmcm (#63)

Basic Information

Formula
NbAlCu
Alex-ID
agm005663534
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
91.28
ų
Cell a
4.1259
Å
Cell b
4.0392
Å
Cell c
5.8513
Å
α angle
90.00
°
β angle
110.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAlCu
Nb
2.00 · 33.3%
Al
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.1682
eV/atom
Corrected total energy
-36.9594
eV
Raw total energy
-36.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

NbAlCu

Computed at

2023-06-19 08:03:30.293535

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: agm005663534).

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 agm005663534
data_agm005663534
_cell_length_a     4.12591
_cell_length_b     4.03917
_cell_length_c     5.85132
_cell_angle_alpha  90.00173
_cell_angle_beta   110.59503
_cell_angle_gamma  89.99958
_cell_volume       91.28181
_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 0.70471 0.61551 0.87106 1.00000
  Nb2 Nb 0.52537 0.11550 0.51456 1.00000
  Al1 Al 0.21312 0.11549 0.88870 1.00000
  Al2 Al 0.01690 0.61553 0.49688 1.00000
  Cu1 Cu 0.36131 0.61535 0.18581 1.00000
  Cu2 Cu 0.86889 0.11549 0.19989 1.00000
Get direct link