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NbHRu2

Alexandria ALEX

Alex-ID: agm005778241 · Space group: Cccm (#66)

Basic Information

Formula
NbHRu2
Alex-ID
agm005778241
Elements
3
Sites
8
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
101.15
ų
Cell a
4.4216
Å
Cell b
4.4467
Å
Cell c
5.5994
Å
α angle
89.98
°
β angle
113.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHRu2
Nb
2.00 · 25.0%
H
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
0.0321
eV/atom
Corrected total energy
-63.4654
eV
Raw total energy
-63.4654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
6.2209
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_1157_spg66

Decomposition

NbHRu3 Nb3Ru5 NbH2

Computed at

2023-07-10 03:11:02.022900

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: agm005778241).

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 agm005778241
data_agm005778241
_cell_length_a     4.42157
_cell_length_b     4.44673
_cell_length_c     5.59944
_cell_angle_alpha  89.97937
_cell_angle_beta   113.25454
_cell_angle_gamma  89.99957
_cell_volume       101.14951
_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 0.86296 0.12125 0.95359 1.00000
  Nb2 Nb 0.36297 0.62125 0.95361 1.00000
  H1 H 0.36275 0.87123 0.45359 1.00000
  H2 H 0.36333 0.37127 0.45360 1.00000
  Ru1 Ru 0.21271 0.12145 0.66108 1.00000
  Ru2 Ru 0.00521 0.62103 0.24611 1.00000
  Ru3 Ru 0.72084 0.62145 0.66111 1.00000
  Ru4 Ru 0.51332 0.12106 0.24608 1.00000
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