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Nb2(CuAu)3

Alexandria ALEX

Alex-ID: agm009865239 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Nb2(CuAu)3
Alex-ID
agm009865239
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
130.21
ų
Cell a
3.9891
Å
Cell b
3.8370
Å
Cell c
8.5069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2(CuAu)3
Nb
2.00 · 25.0%
Cu
3.00 · 37.5%
Au
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3635
eV/atom
Formation energy
0.2792
eV/atom
Corrected total energy
-40.2178
eV
Raw total energy
-40.2178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
11.8003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1507_spg47

Decomposition

Nb3Au2 Cu NbAu2

Computed at

2024-03-25 05:14:12.015155

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: agm009865239).

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 agm009865239
data_agm009865239
_cell_length_a     3.98912
_cell_length_b     3.83700
_cell_length_c     8.50692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.20918
_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 0.00000 0.00000 0.25593 1.00000
  Nb2 Nb 0.00000 0.00000 0.74407 1.00000
  Cu1 Cu 0.50000 0.50000 0.28968 1.00000
  Cu2 Cu 0.50000 0.50000 0.71032 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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