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Nb4Cu3Au4

Alexandria ALEX

Alex-ID: agm009643382 · Space group: Immm (#71)

Basic Information

Formula
Nb4Cu3Au4
Alex-ID
agm009643382
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.95
ų
Cell a
15.7138
Å
Cell b
15.7138
Å
Cell c
15.7138
Å
α angle
169.45
°
β angle
165.24
°
γ angle
18.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Cu3Au4
Nb
4.00 · 36.4%
Cu
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-65.9092
eV
Raw total energy
-65.9092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_368_spg12

Decomposition

Nb3Au2 Cu NbAu2

Computed at

2024-04-18 10:17:35.208726

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: agm009643382).

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 agm009643382
data_agm009643382
_cell_length_a     15.71378
_cell_length_b     15.71378
_cell_length_c     15.71378
_cell_angle_alpha  169.45286
_cell_angle_beta   165.23898
_cell_angle_gamma  18.17622
_cell_volume       180.94508
_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 0.45678 0.45678 0.00000 1.00000
  Nb2 Nb 0.54322 0.54322 0.00000 1.00000
  Nb3 Nb 0.17922 0.17922 0.00000 1.00000
  Nb4 Nb 0.82078 0.82078 0.00000 1.00000
  Cu1 Cu 0.36496 0.36496 0.00000 1.00000
  Cu2 Cu 0.63504 0.63504 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.90928 0.90928 0.00000 1.00000
  Au2 Au 0.72444 0.72444 0.00000 1.00000
  Au3 Au 0.27556 0.27556 0.00000 1.00000
  Au4 Au 0.09072 0.09072 0.00000 1.00000
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