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Nb3HIrOs

Alexandria ALEX

Alex-ID: agm006909424 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb3HIrOs
Alex-ID
agm006909424
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
174.94
ų
Cell a
2.8996
Å
Cell b
7.7632
Å
Cell c
7.7730
Å
α angle
91.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3HIrOs
Nb
6.00 · 50.0%
H
2.00 · 16.7%
Ir
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2103
eV/atom
Formation energy
-0.1588
eV/atom
Corrected total energy
-108.9854
eV
Raw total energy
-108.9854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_405_spg11

Decomposition

NbIr Nb2H2Ir Nb3Os2

Computed at

2024-05-29 10:01:15.251168

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: agm006909424).

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 agm006909424
data_agm006909424
_cell_length_a     2.89958
_cell_length_b     7.76324
_cell_length_c     7.77304
_cell_angle_alpha  91.12622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.93862
_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 0.75000 0.78169 0.28964 1.00000
  Nb2 Nb 0.25000 0.21831 0.71036 1.00000
  Nb3 Nb 0.25000 0.42126 0.31140 1.00000
  Nb4 Nb 0.75000 0.57874 0.68860 1.00000
  Nb5 Nb 0.75000 0.90936 0.87432 1.00000
  Nb6 Nb 0.25000 0.09064 0.12568 1.00000
  H1 H 0.25000 0.43934 0.58088 1.00000
  H2 H 0.75000 0.56066 0.41912 1.00000
  Ir1 Ir 0.25000 0.64858 0.01606 1.00000
  Ir2 Ir 0.75000 0.35142 0.98394 1.00000
  Os1 Os 0.25000 0.88402 0.58167 1.00000
  Os2 Os 0.75000 0.11598 0.41833 1.00000
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