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NbH8Os2Pt

Alexandria ALEX

Alex-ID: agm007182274 · Space group: P-1 (#2)

Basic Information

Formula
NbH8Os2Pt
Alex-ID
agm007182274
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
101.96
ų
Cell a
6.7094
Å
Cell b
4.7283
Å
Cell c
4.7944
Å
α angle
121.27
°
β angle
92.74
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH8Os2Pt
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1928
eV/atom
Formation energy
0.0654
eV/atom
Corrected total energy
-63.7501
eV
Raw total energy
-63.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_466_spg2

Decomposition

NbPt2 NbH2 Os H2

Computed at

2024-03-16 04:51:08.238348

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: agm007182274).

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 agm007182274
data_agm007182274
_cell_length_a     6.70941
_cell_length_b     4.72829
_cell_length_c     4.79444
_cell_angle_alpha  121.26923
_cell_angle_beta   92.74138
_cell_angle_gamma  120.26000
_cell_volume       101.95502
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.79975 0.60649 0.34899 1.00000
  H2 H 0.32764 0.77499 0.48592 1.00000
  H3 H 0.20025 0.39351 0.65101 1.00000
  H4 H 0.82685 0.16372 0.89180 1.00000
  H5 H 0.17315 0.83628 0.10820 1.00000
  H6 H 0.69570 0.80796 0.08873 1.00000
  H7 H 0.30430 0.19204 0.91127 1.00000
  H8 H 0.67236 0.22501 0.51408 1.00000
  Os1 Os 0.39211 0.72378 0.09776 1.00000
  Os2 Os 0.60789 0.27622 0.90224 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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