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Zr5(NbH6)2

Alexandria ALEX

Alex-ID: agm003370168 · Space group: C2/m (#12)

Basic Information

Formula
Zr5(NbH6)2
Alex-ID
agm003370168
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.47
ų
Cell a
5.6116
Å
Cell b
5.9925
Å
Cell c
6.6296
Å
α angle
101.99
°
β angle
90.00
°
γ angle
117.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(NbH6)2
Zr
5.00 · 26.3%
Nb
2.00 · 10.5%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2036
eV/atom
Formation energy
-0.3757
eV/atom
Corrected total energy
-108.8962
eV
Raw total energy
-108.8962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
8.2091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

NbH ZrH2

Computed at

2022-02-06 21:31:03.336585

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: agm003370168).

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 agm003370168
data_agm003370168
_cell_length_a     5.61159
_cell_length_b     5.99250
_cell_length_c     6.62962
_cell_angle_alpha  101.98996
_cell_angle_beta   90.00000
_cell_angle_gamma  117.91869
_cell_volume       191.46851
_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
  Zr1 Zr 0.32670 0.65339 0.63777 1.00000
  Zr2 Zr 0.28959 0.57918 0.17152 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.71041 0.42082 0.82848 1.00000
  Zr5 Zr 0.67330 0.34661 0.36223 1.00000
  Nb1 Nb 0.75703 1.00000 1.00000 1.00000
  Nb2 Nb 0.24297 0.00000 0.00000 1.00000
  H1 H 0.95598 0.91195 0.17672 1.00000
  H2 H 0.11679 0.63163 0.90525 1.00000
  H3 H 0.51484 0.63163 0.90525 1.00000
  H4 H 0.08041 0.67600 0.41086 1.00000
  H5 H 0.59558 0.67600 0.41086 1.00000
  H6 H 0.51636 0.03272 0.80058 1.00000
  H7 H 0.48364 0.96728 0.19942 1.00000
  H8 H 0.91959 0.32400 0.58914 1.00000
  H9 H 0.40442 0.32400 0.58914 1.00000
  H10 H 0.88321 0.36837 0.09475 1.00000
  H11 H 0.48516 0.36837 0.09475 1.00000
  H12 H 0.04402 0.08805 0.82328 1.00000
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