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NbH6Ir

Alexandria ALEX

Alex-ID: agm079767932 · Space group: P1 (#1)

Basic Information

Formula
NbH6Ir
Alex-ID
agm079767932
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
63.13
ų
Cell a
4.3754
Å
Cell b
4.4893
Å
Cell c
4.4348
Å
α angle
71.08
°
β angle
57.17
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH6Ir
Nb
1.00 · 12.5%
H
6.00 · 75.0%
Ir
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-38.1357
eV
Raw total energy
-38.1357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3555
eV
DOS at Fermi level
0.4062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1880_spg1

Decomposition

NbH2 NbIr3 H2

Computed at

2025-06-26 09:53:38

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: agm079767932).

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 agm079767932
data_agm079767932
_cell_length_a     4.37540
_cell_length_b     4.48931
_cell_length_c     4.43479
_cell_angle_alpha  71.08225
_cell_angle_beta   57.17033
_cell_angle_gamma  59.84503
_cell_volume       63.13034
_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 0.38284 0.19959 0.21906 1.00000
  H1 H 0.34928 0.20859 0.70453 1.00000
  H2 H 0.84778 0.28376 0.12493 1.00000
  H3 H 0.18983 0.82892 0.47188 1.00000
  H4 H 0.37454 0.66240 0.89614 1.00000
  H5 H 0.82920 0.73082 0.37202 1.00000
  H6 H 0.68634 0.86224 0.93879 1.00000
  Ir1 Ir 0.59018 0.47368 0.52263 1.00000
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