Navigation

HEAS Data Platform · Materials Science Database

Nb(GaCu2)4

Alexandria ALEX

Alex-ID: agm097633176 · Space group: Pm (#6)

Basic Information

Formula
Nb(GaCu2)4
Alex-ID
agm097633176
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
181.25
ų
Cell a
4.1221
Å
Cell b
7.2731
Å
Cell c
6.5202
Å
α angle
68.01
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(GaCu2)4
Nb
1.00 · 7.7%
Ga
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1117
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-55.5377
eV
Raw total energy
-55.5377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1186_spg1

Decomposition

NbGa2Cu Ga4Cu9 Cu

Computed at

2025-06-21 08:17:49

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: agm097633176).

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 agm097633176
data_agm097633176
_cell_length_a     4.12211
_cell_length_b     7.27308
_cell_length_c     6.52022
_cell_angle_alpha  68.00502
_cell_angle_beta   89.99153
_cell_angle_gamma  89.99253
_cell_volume       181.25121
_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 0.34636 0.84038 0.07881 1.00000
  Ga1 Ga 0.84634 0.09430 0.93743 1.00000
  Ga2 Ga 0.34657 0.52368 0.97669 1.00000
  Ga3 Ga 0.84640 0.49735 0.62505 1.00000
  Ga4 Ga 0.84605 0.20703 0.42136 1.00000
  Cu1 Cu 0.34582 0.13560 0.22341 1.00000
  Cu2 Cu 0.84636 0.59645 0.20253 1.00000
  Cu3 Cu 0.34612 0.70599 0.56027 1.00000
  Cu4 Cu 0.34586 0.02145 0.63078 1.00000
  Cu5 Cu 0.84584 0.88409 0.35824 1.00000
  Cu6 Cu 0.34620 0.42018 0.39172 1.00000
  Cu7 Cu 0.34616 0.28041 0.80513 1.00000
  Cu8 Cu 0.84593 0.79307 0.78859 1.00000
Get direct link