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NbHRu3

Alexandria ALEX

Alex-ID: agm003075853 · Space group: P1 (#1)

Basic Information

Formula
NbHRu3
Alex-ID
agm003075853
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.11
ų
Cell a
5.6349
Å
Cell b
5.2826
Å
Cell c
5.6182
Å
α angle
122.21
°
β angle
60.46
°
γ angle
105.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHRu3
H
2.00 · 20.0%
Nb
2.00 · 20.0%
Ru
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1327
eV/atom
Corrected total energy
-83.6009
eV
Raw total energy
-83.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
7.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6482_spg12

Decomposition

NbHRu3

Computed at

2023-03-25 23:45:16.479877

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: agm003075853).

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 agm003075853
data_agm003075853
_cell_length_a     5.63492
_cell_length_b     5.28260
_cell_length_c     5.61820
_cell_angle_alpha  122.20739
_cell_angle_beta   60.45785
_cell_angle_gamma  105.23369
_cell_volume       123.10688
_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
  H1 H 0.44820 0.14976 0.60739 1.00000
  H2 H 0.46330 0.16227 0.12700 1.00000
  Nb1 Nb 0.62489 0.86073 0.63702 1.00000
  Nb2 Nb 0.11629 0.87138 0.14501 1.00000
  Ru1 Ru 0.79263 0.38677 0.56401 1.00000
  Ru2 Ru 0.27356 0.38141 0.56963 1.00000
  Ru3 Ru 0.11585 0.87373 0.64563 1.00000
  Ru4 Ru 0.79621 0.37505 0.05224 1.00000
  Ru5 Ru 0.62428 0.87186 0.14052 1.00000
  Ru6 Ru 0.27927 0.38877 0.07106 1.00000
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