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Nb3H12Ir

Alexandria ALEX

Alex-ID: agm081663393 · Space group: P1 (#1)

Basic Information

Formula
Nb3H12Ir
Alex-ID
agm081663393
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.66
ų
Cell a
4.8093
Å
Cell b
5.6187
Å
Cell c
5.9349
Å
α angle
62.41
°
β angle
55.55
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3H12Ir
Nb
3.00 · 18.8%
H
12.00 · 75.0%
Ir
1.00 · 6.3%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-79.1746
eV
Raw total energy
-79.1746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1042
eV
DOS at Fermi level
4.2132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_457_spg8

Decomposition

NbH2 NbIr3 H2

Computed at

2025-05-26 15:50:10

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: agm081663393).

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 agm081663393
data_agm081663393
_cell_length_a     4.80933
_cell_length_b     5.61872
_cell_length_c     5.93489
_cell_angle_alpha  62.41121
_cell_angle_beta   55.55205
_cell_angle_gamma  70.55856
_cell_volume       116.66094
_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 0.34417 0.50520 0.53572 1.00000
  Nb2 Nb 0.59867 0.47340 0.89373 1.00000
  Nb3 Nb 0.69671 0.00054 0.34145 1.00000
  H1 H 0.95911 0.24787 0.93917 1.00000
  H2 H 0.21088 0.72444 0.12851 1.00000
  H3 H 0.76141 0.57545 0.48397 1.00000
  H4 H 0.34191 0.29176 0.33303 1.00000
  H5 H 0.18098 0.52271 0.89468 1.00000
  H6 H 0.77616 0.31539 0.33109 1.00000
  H7 H 0.80118 0.16349 0.75023 1.00000
  H8 H 0.28851 0.85083 0.56786 1.00000
  H9 H 0.69660 0.75155 0.15746 1.00000
  H10 H 0.36367 0.08722 0.68945 1.00000
  H11 H 0.18371 0.10483 0.20478 1.00000
  H12 H 0.84405 0.79955 0.68750 1.00000
  Ir1 Ir 0.48634 0.96049 0.96288 1.00000
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