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Nb6HAu2N

Alexandria ALEX

Alex-ID: agm007259085 · Space group: Fm-3m (#225)

Basic Information

Formula
Nb6HAu2N
Alex-ID
agm007259085
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
152.34
ų
Cell a
5.9948
Å
Cell b
5.9948
Å
Cell c
5.9948
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb6HAu2N
Nb
6.00 · 60.0%
H
1.00 · 10.0%
Au
2.00 · 20.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.3697
eV/atom
Corrected total energy
-81.8629
eV
Raw total energy
-81.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9212
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_369_spg155

Decomposition

NbH Nb3Au2 Nb2N

Computed at

2024-04-22 10:42:45.625256

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: agm007259085).

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 agm007259085
data_agm007259085
_cell_length_a     5.99479
_cell_length_b     5.99479
_cell_length_c     5.99479
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       152.33786
_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 0.75424 0.75424 0.24576 1.00000
  Nb2 Nb 0.75424 0.24576 0.24576 1.00000
  Nb3 Nb 0.75424 0.24576 0.75424 1.00000
  Nb4 Nb 0.24576 0.75424 0.24576 1.00000
  Nb5 Nb 0.24576 0.75424 0.75424 1.00000
  Nb6 Nb 0.24576 0.24576 0.75424 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.75000 0.75000 0.75000 1.00000
  Au2 Au 0.25000 0.25000 0.25000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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