Navigation

HEAS Data Platform · Materials Science Database

NbZnH6Os

Alexandria ALEX

Alex-ID: agm007019479 · Space group: Imma (#74)

Basic Information

Formula
NbZnH6Os
Alex-ID
agm007019479
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.68
ų
Cell a
8.7590
Å
Cell b
8.7590
Å
Cell c
8.7590
Å
α angle
147.72
°
β angle
141.20
°
γ angle
51.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZnH6Os
Nb
2.00 · 11.1%
Zn
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.0694
eV/atom
Corrected total energy
-82.7830
eV
Raw total energy
-82.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
2.9918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_123_spg74

Decomposition

Zn5HOs ZnH8Os NbH2 Os

Computed at

2024-03-26 07:05:14.862468

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: agm007019479).

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 agm007019479
data_agm007019479
_cell_length_a     8.75900
_cell_length_b     8.75900
_cell_length_c     8.75900
_cell_angle_alpha  147.72454
_cell_angle_beta   141.20041
_cell_angle_gamma  51.33007
_cell_volume       223.67659
_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 0.48602 0.98602 0.50000 1.00000
  Nb2 Nb 0.01420 0.01420 0.00000 1.00000
  Zn1 Zn 0.25012 0.50012 0.25000 1.00000
  Zn2 Zn 0.25012 0.00013 0.75000 1.00000
  H1 H 0.56376 0.56376 0.00000 1.00000
  H2 H 0.12648 0.12648 0.00000 1.00000
  H3 H 0.64854 0.16400 0.96402 1.00000
  H4 H 0.19997 0.68452 0.03598 1.00000
  H5 H 0.64854 0.68452 0.48454 1.00000
  H6 H 0.19997 0.16400 0.51546 1.00000
  H7 H 0.93647 0.43647 0.50000 1.00000
  H8 H 0.37375 0.87375 0.50000 1.00000
  H9 H 0.85165 0.83628 0.53600 1.00000
  H10 H 0.30028 0.31565 0.46400 1.00000
  H11 H 0.85165 0.31565 0.01537 1.00000
  H12 H 0.30028 0.83628 0.98463 1.00000
  Os1 Os 0.25013 0.50012 0.75001 1.00000
  Os2 Os 0.75011 0.50012 0.24999 1.00000
Get direct link