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NbH8IrRu2

Alexandria ALEX

Alex-ID: agm007200326 · Space group: Cm (#8)

Basic Information

Formula
NbH8IrRu2
Alex-ID
agm007200326
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.66
ų
Cell a
4.8255
Å
Cell b
5.1394
Å
Cell c
4.5324
Å
α angle
87.14
°
β angle
83.91
°
γ angle
61.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbH8IrRu2
Nb
1.00 · 8.3%
H
8.00 · 66.7%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
0.0150
eV/atom
Corrected total energy
-63.2205
eV
Raw total energy
-63.2205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
3.1293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1485_spg2

Decomposition

NbH4Ru3 NbIr3 H2

Computed at

2024-03-16 04:53:01.844691

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: agm007200326).

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 agm007200326
data_agm007200326
_cell_length_a     4.82553
_cell_length_b     5.13939
_cell_length_c     4.53240
_cell_angle_alpha  87.14427
_cell_angle_beta   83.91321
_cell_angle_gamma  61.97012
_cell_volume       98.66063
_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 0.70618 0.98935 0.18226 1.00000
  H1 H 0.72421 0.59383 0.38691 1.00000
  H2 H 0.32816 0.38471 0.38627 1.00000
  H3 H 0.72384 0.34512 0.01015 1.00000
  H4 H 0.65047 0.72989 0.85705 1.00000
  H5 H 0.95991 0.22784 0.54007 1.00000
  H6 H 0.20024 0.75028 0.54018 1.00000
  H7 H 0.39139 0.24829 0.85677 1.00000
  H8 H 0.08056 0.63316 0.01055 1.00000
  Ir1 Ir 0.37138 0.98919 0.66053 1.00000
  Ru1 Ru 0.36620 0.67662 0.18622 1.00000
  Ru2 Ru 0.05266 0.30195 0.18705 1.00000
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