Navigation

HEAS Data Platform · Materials Science Database

Nb2CuH6Au

Alexandria ALEX

Alex-ID: agm007544512 · Space group: P-1 (#2)

Basic Information

Formula
Nb2CuH6Au
Alex-ID
agm007544512
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
95.01
ų
Cell a
4.1735
Å
Cell b
4.0542
Å
Cell c
5.9573
Å
α angle
106.51
°
β angle
79.60
°
γ angle
91.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CuH6Au
Nb
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
0.0789
eV/atom
Corrected total energy
-46.2264
eV
Raw total energy
-46.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0755
eV
DOS at Fermi level
1.5903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1772_spg1

Decomposition

Cu2Au5 CuH4 NbH2 Cu

Computed at

2024-10-21 23:47:57.727596

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: agm007544512).

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 agm007544512
data_agm007544512
_cell_length_a     4.17351
_cell_length_b     4.05424
_cell_length_c     5.95725
_cell_angle_alpha  106.50906
_cell_angle_beta   79.59800
_cell_angle_gamma  91.34618
_cell_volume       95.01398
_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 0.23132 0.76767 0.49622 1.00000
  Nb2 Nb 0.76868 0.23233 0.50378 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25362 0.25146 0.49076 1.00000
  H2 H 0.40335 0.11426 0.76810 1.00000
  H3 H 0.74638 0.74854 0.50924 1.00000
  H4 H 0.97038 0.63818 0.76590 1.00000
  H5 H 0.59665 0.88574 0.23190 1.00000
  H6 H 0.02962 0.36182 0.23410 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
Get direct link