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Nb3HRuAu

Alexandria ALEX

Alex-ID: agm006876868 · Space group: P-1 (#2)

Basic Information

Formula
Nb3HRuAu
Alex-ID
agm006876868
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
179.18
ų
Cell a
2.9560
Å
Cell b
7.2268
Å
Cell c
9.0767
Å
α angle
68.22
°
β angle
84.48
°
γ angle
89.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3HRuAu
Nb
6.00 · 50.0%
H
2.00 · 16.7%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.1243
eV/atom
Corrected total energy
-93.4959
eV
Raw total energy
-93.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
8.2463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_373_spg11

Decomposition

Nb5Ru3 Nb3Au2 NbH2 NbAu2

Computed at

2024-03-16 10:58:07.970908

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: agm006876868).

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 agm006876868
data_agm006876868
_cell_length_a     2.95597
_cell_length_b     7.22677
_cell_length_c     9.07674
_cell_angle_alpha  68.22292
_cell_angle_beta   84.47653
_cell_angle_gamma  89.18593
_cell_volume       179.17616
_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 0.36016 0.80680 0.06906 1.00000
  Nb2 Nb 0.63984 0.19320 0.93094 1.00000
  Nb3 Nb 0.25834 0.35489 0.17508 1.00000
  Nb4 Nb 0.74166 0.64511 0.82492 1.00000
  Nb5 Nb 0.26531 0.83890 0.48811 1.00000
  Nb6 Nb 0.73469 0.16110 0.51189 1.00000
  H1 H 0.22814 0.42797 0.93816 1.00000
  H2 H 0.77186 0.57203 0.06184 1.00000
  Ru1 Ru 0.15805 0.98368 0.77444 1.00000
  Ru2 Ru 0.84195 0.01632 0.22556 1.00000
  Au1 Au 0.78672 0.58297 0.35180 1.00000
  Au2 Au 0.21328 0.41703 0.64820 1.00000
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