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NbH6Au

Alexandria ALEX

Alex-ID: agm080378976 · Space group: Pm (#6)

Basic Information

Formula
NbH6Au
Alex-ID
agm080378976
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
62.44
ų
Cell a
5.9483
Å
Cell b
3.6352
Å
Cell c
3.4899
Å
α angle
90.00
°
β angle
124.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH6Au
Nb
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
0.0715
eV/atom
Corrected total energy
-32.2138
eV
Raw total energy
-32.2138
eV

Electronic Structure

Indirect band gap
0.2956
eV
Direct band gap
0.5720
eV
DOS at Fermi level
0.0844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2170_spg6

Decomposition

H6Au NbH2 Au

Computed at

2025-06-26 02:44:40

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: agm080378976).

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 agm080378976
data_agm080378976
_cell_length_a     5.94830
_cell_length_b     3.63518
_cell_length_c     3.48989
_cell_angle_alpha  90.00000
_cell_angle_beta   124.15760
_cell_angle_gamma  90.00000
_cell_volume       62.44488
_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 0.90046 0.50000 0.01294 1.00000
  H1 H 0.71996 0.50000 0.29213 1.00000
  H2 H 0.50336 0.50000 0.58808 1.00000
  H3 H 0.07853 0.71181 0.56186 1.00000
  H4 H 0.07853 0.28819 0.56186 1.00000
  H5 H 0.06446 0.00000 0.97905 1.00000
  H6 H 0.74815 0.00000 0.00511 1.00000
  Au1 Au 0.39616 0.00000 0.50412 1.00000
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