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Nb8H4Ir

Alexandria ALEX

Alex-ID: agm097479840 · Space group: P1 (#1)

Basic Information

Formula
Nb8H4Ir
Alex-ID
agm097479840
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.55
ų
Cell a
2.9119
Å
Cell b
8.3435
Å
Cell c
8.1918
Å
α angle
59.55
°
β angle
89.54
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8H4Ir
Nb
8.00 · 61.5%
H
4.00 · 30.8%
Ir
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1121
eV/atom
Formation energy
-0.2077
eV/atom
Corrected total energy
-105.0783
eV
Raw total energy
-105.0782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1497_spg8

Decomposition

NbH Nb3H2 Nb3Ir

Computed at

2025-06-15 15:43:20

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: agm097479840).

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 agm097479840
data_agm097479840
_cell_length_a     2.91191
_cell_length_b     8.34348
_cell_length_c     8.19177
_cell_angle_alpha  59.54850
_cell_angle_beta   89.53519
_cell_angle_gamma  89.15959
_cell_volume       171.55093
_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 0.78735 0.00279 0.32539 1.00000
  Nb2 Nb 0.75478 0.66915 0.98750 1.00000
  Nb3 Nb 0.45144 0.67151 0.65336 1.00000
  Nb4 Nb 0.79591 0.33739 0.66495 1.00000
  Nb5 Nb 0.10923 0.69383 0.30521 1.00000
  Nb6 Nb 0.44219 0.33230 0.32120 1.00000
  Nb7 Nb 0.10718 0.32406 0.98998 1.00000
  Nb8 Nb 0.12594 0.99281 0.66947 1.00000
  H1 H 0.24657 0.84097 0.96221 1.00000
  H2 H 0.25921 0.49891 0.06270 1.00000
  H3 H 0.29956 0.44375 0.48147 1.00000
  H4 H 0.62641 0.16772 0.57846 1.00000
  Ir1 Ir 0.49422 0.02480 0.99812 1.00000
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