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NbH6OsRh

Alexandria ALEX

Alex-ID: agm007019538 · Space group: Imma (#74)

Basic Information

Formula
NbH6OsRh
Alex-ID
agm007019538
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
151.80
ų
Cell a
6.2413
Å
Cell b
6.2413
Å
Cell c
6.2413
Å
α angle
126.44
°
β angle
126.64
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH6OsRh
Nb
2.00 · 11.1%
H
12.00 · 66.7%
Os
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2993
eV/atom
Formation energy
0.1440
eV/atom
Corrected total energy
-93.5862
eV
Raw total energy
-93.5862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
7.4285
Total magnetisation
0.5886
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

NbHRh3 NbH2 Os H2

Computed at

2024-04-17 19:28:09.269003

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: agm007019538).

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 agm007019538
data_agm007019538
_cell_length_a     6.24125
_cell_length_b     6.24125
_cell_length_c     6.24125
_cell_angle_alpha  126.44324
_cell_angle_beta   126.63909
_cell_angle_gamma  79.00061
_cell_volume       151.80060
_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 0.48002 0.73002 0.75000 1.00000
  Nb2 Nb 0.51998 0.26998 0.25000 1.00000
  H1 H 0.88959 0.63959 0.25000 1.00000
  H2 H 0.33386 0.08386 0.25000 1.00000
  H3 H 0.86041 0.09829 0.23025 1.00000
  H4 H 0.36804 0.63016 0.26975 1.00000
  H5 H 0.36804 0.09829 0.73788 1.00000
  H6 H 0.86041 0.63016 0.76212 1.00000
  H7 H 0.11041 0.36041 0.75000 1.00000
  H8 H 0.66614 0.91614 0.75000 1.00000
  H9 H 0.13959 0.90171 0.76975 1.00000
  H10 H 0.63196 0.36984 0.73025 1.00000
  H11 H 0.63196 0.90171 0.26212 1.00000
  H12 H 0.13959 0.36984 0.23788 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
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