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NbHOs

Alexandria ALEX

Alex-ID: agm007355670 · Space group: Cmcm (#63)

Basic Information

Formula
NbHOs
Alex-ID
agm007355670
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
74.47
ų
Cell a
5.2259
Å
Cell b
5.2259
Å
Cell c
4.1850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHOs
Nb
2.00 · 33.3%
H
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2543
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-48.9837
eV
Raw total energy
-48.9837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
2.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_12832_spg1

Decomposition

Nb2H2Os Os

Computed at

2024-02-08 05:05:37

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: agm007355670).

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 agm007355670
data_agm007355670
_cell_length_a     5.22588
_cell_length_b     5.22588
_cell_length_c     4.18496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.34001
_cell_volume       74.46826
_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 0.34700 0.65300 0.75000 1.00000
  Nb2 Nb 0.65300 0.34700 0.25000 1.00000
  H1 H 0.40587 0.59413 0.25000 1.00000
  H2 H 0.59413 0.40587 0.75000 1.00000
  Os1 Os 0.08787 0.91213 0.75000 1.00000
  Os2 Os 0.91213 0.08787 0.25000 1.00000
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