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NbZn(H3Ir)2

Alexandria ALEX

Alex-ID: agm007677434 · Space group: R-3m (#166)

Basic Information

Formula
NbZn(H3Ir)2
Alex-ID
agm007677434
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
91.95
ų
Cell a
5.4273
Å
Cell b
5.4273
Å
Cell c
5.4273
Å
α angle
52.06
°
β angle
52.06
°
γ angle
52.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbZn(H3Ir)2
Nb
1.00 · 10.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-0.0101
eV/atom
Corrected total energy
-48.6098
eV
Raw total energy
-48.6098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2859
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Zn2H5Ir NbH2 NbIr3 H2

Computed at

2024-10-15 10:31:41.140649

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: agm007677434).

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 agm007677434
data_agm007677434
_cell_length_a     5.42735
_cell_length_b     5.42735
_cell_length_c     5.42735
_cell_angle_alpha  52.06116
_cell_angle_beta   52.06116
_cell_angle_gamma  52.06116
_cell_volume       91.94832
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.56925 0.56925 0.04961 1.00000
  H2 H 0.56925 0.04961 0.56925 1.00000
  H3 H 0.95039 0.43075 0.43075 1.00000
  H4 H 0.43075 0.43075 0.95039 1.00000
  H5 H 0.43075 0.95039 0.43075 1.00000
  H6 H 0.04961 0.56925 0.56925 1.00000
  Ir1 Ir 0.80302 0.80302 0.80302 1.00000
  Ir2 Ir 0.19698 0.19698 0.19698 1.00000
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