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Zr2Nb5H2

Alexandria ALEX

Alex-ID: agm007196283 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Nb5H2
Alex-ID
agm007196283
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.51
ų
Cell a
5.7282
Å
Cell b
5.7282
Å
Cell c
7.7715
Å
α angle
80.45
°
β angle
99.55
°
γ angle
145.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb5H2
Zr
2.00 · 22.2%
Nb
5.00 · 55.6%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.1170
eV/atom
Corrected total energy
-74.9772
eV
Raw total energy
-74.9772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_224_spg12

Decomposition

ZrNb17 Zr ZrH2

Computed at

2025-05-26 20:26:56

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: agm007196283).

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 agm007196283
data_agm007196283
_cell_length_a     5.72824
_cell_length_b     5.72824
_cell_length_c     7.77147
_cell_angle_alpha  80.45358
_cell_angle_beta   99.54642
_cell_angle_gamma  145.42659
_cell_volume       142.50520
_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 0.56761 0.43239 0.20664 1.00000
  Zr2 Zr 0.43239 0.56761 0.79336 1.00000
  Nb1 Nb 0.70766 0.29234 0.64930 1.00000
  Nb2 Nb 0.29234 0.70766 0.35070 1.00000
  Nb3 Nb 0.84278 0.15722 0.07017 1.00000
  Nb4 Nb 0.15722 0.84278 0.92983 1.00000
  Nb5 Nb 0.00000 0.00000 0.50000 1.00000
  H1 H 0.81886 0.18114 0.47592 1.00000
  H2 H 0.18114 0.81886 0.52408 1.00000
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