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NbH12Os3Ru4

Alexandria ALEX

Alex-ID: agm006753036 · Space group: P1 (#1)

Basic Information

Formula
NbH12Os3Ru4
Alex-ID
agm006753036
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.40
ų
Cell a
4.9057
Å
Cell b
5.5667
Å
Cell c
6.7161
Å
α angle
88.28
°
β angle
65.70
°
γ angle
74.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH12Os3Ru4
Nb
1.00 · 5.0%
H
12.00 · 60.0%
Os
3.00 · 15.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
0.1526
eV/atom
Corrected total energy
-116.6874
eV
Raw total energy
-116.6874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_346_spg1

Decomposition

H8Ru3 Os5Ru NbH4Ru3 H2

Computed at

2024-03-15 04:23:48.780312

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: agm006753036).

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 agm006753036
data_agm006753036
_cell_length_a     4.90572
_cell_length_b     5.56675
_cell_length_c     6.71607
_cell_angle_alpha  88.27879
_cell_angle_beta   65.69971
_cell_angle_gamma  74.49284
_cell_volume       160.40417
_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 0.42113 0.84036 0.76896 1.00000
  H1 H 0.79708 0.18887 0.17679 1.00000
  H2 H 0.37409 0.11315 0.00226 1.00000
  H3 H 0.22325 0.54486 0.91457 1.00000
  H4 H 0.28024 0.01695 0.37685 1.00000
  H5 H 0.29348 0.49971 0.64132 1.00000
  H6 H 0.71911 0.03264 0.57221 1.00000
  H7 H 0.58909 0.47491 0.92163 1.00000
  H8 H 0.09290 0.87648 0.20019 1.00000
  H9 H 0.14072 0.19143 0.82537 1.00000
  H10 H 0.06411 0.30014 0.31276 1.00000
  H11 H 0.49256 0.70895 0.22299 1.00000
  H12 H 0.71734 0.37190 0.62788 1.00000
  Os1 Os 0.69463 0.92771 0.32593 1.00000
  Os2 Os 0.12230 0.28597 0.56748 1.00000
  Os3 Os 0.83004 0.63041 0.96425 1.00000
  Ru1 Ru 0.24218 0.53590 0.18056 1.00000
  Ru2 Ru 0.74461 0.11522 0.92768 1.00000
  Ru3 Ru 0.04819 0.79420 0.56720 1.00000
  Ru4 Ru 0.64141 0.45729 0.39250 1.00000
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