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Nb9AlCu2

Alexandria ALEX

Alex-ID: agm043918445 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nb9AlCu2
Alex-ID
agm043918445
Elements
3
Sites
24
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
413.87
ų
Cell a
5.1770
Å
Cell b
5.1768
Å
Cell c
15.4428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb9AlCu2
Nb
18.00 · 75.0%
Al
2.00 · 8.3%
Cu
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.0018
eV/atom
Corrected total energy
-205.4301
eV
Raw total energy
-205.4301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
35.6806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_21_spg47

Decomposition

Nb2Al Nb Cu

Computed at

2024-10-14 11:21:53.829043

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: agm043918445).

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 agm043918445
data_agm043918445
_cell_length_a     5.17695
_cell_length_b     5.17678
_cell_length_c     15.44283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.86676
_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 0.50000 0.50000 0.41773 1.00000
  Nb2 Nb 0.50000 0.50000 0.75193 1.00000
  Nb3 Nb 0.50000 0.50000 0.08162 1.00000
  Nb4 Nb 0.00000 0.24791 0.16612 1.00000
  Nb5 Nb 0.00000 0.24764 0.50000 1.00000
  Nb6 Nb 0.00000 0.24791 0.83388 1.00000
  Nb7 Nb 0.25046 0.00000 0.33223 1.00000
  Nb8 Nb 0.25046 0.00000 0.66777 1.00000
  Nb9 Nb 0.25071 0.00000 0.00000 1.00000
  Nb10 Nb 0.50000 0.50000 0.24807 1.00000
  Nb11 Nb 0.50000 0.50000 0.58227 1.00000
  Nb12 Nb 0.50000 0.50000 0.91838 1.00000
  Nb13 Nb 0.00000 0.75209 0.16612 1.00000
  Nb14 Nb 0.00000 0.75236 0.50000 1.00000
  Nb15 Nb 0.00000 0.75209 0.83388 1.00000
  Nb16 Nb 0.74954 0.00000 0.33223 1.00000
  Nb17 Nb 0.74954 0.00000 0.66777 1.00000
  Nb18 Nb 0.74929 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.33302 1.00000
  Al2 Al 0.00000 0.50000 0.66698 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.50000 0.00000 0.16610 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Cu4 Cu 0.50000 0.00000 0.83390 1.00000
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