Zr(NbH6)2

Alexandria ALEX

Alex-ID: agm090432271 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Zr(NbH6)2

Alex-ID

agm090432271

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

225.06

Å³

Cell a

5.6254

Cell b

5.9249

Cell c

6.8383

α angle

98.81

β angle

91.85

γ angle

90.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr(NbH6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.0751

eV/atom

Formation energy

-0.1942

eV/atom

Corrected total energy

-140.9544

Raw total energy

-140.9544

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.1264

DOS at Fermi level

3.2265

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_272_spg1

Decomposition

Zr(NbH3)2 H2

Computed at

2025-05-28 00:16:44

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: agm090432271).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm090432271
data_agm090432271
_cell_length_a     5.62543
_cell_length_b     5.92491
_cell_length_c     6.83835
_cell_angle_alpha  98.80770
_cell_angle_beta   91.85427
_cell_angle_gamma  90.97284
_cell_volume       225.06234
_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 0.74597 0.06004 0.84795 1.00000
  Zr2 Zr 0.24264 0.62563 0.33148 1.00000
  Nb1 Nb 0.24651 0.77027 0.84712 1.00000
  Nb2 Nb 0.73010 0.62151 0.12368 1.00000
  Nb3 Nb 0.49283 0.13599 0.23843 1.00000
  Nb4 Nb 0.76412 0.47297 0.61528 1.00000
  H1 H 0.07728 0.49774 0.74102 1.00000
  H2 H 1.00000 0.41795 0.43903 1.00000
  H3 H 0.24201 0.93799 0.11029 1.00000
  H4 H 0.77150 0.41594 0.88413 1.00000
  H5 H 0.11259 0.04537 0.83938 1.00000
  H6 H 0.93268 0.22104 0.65114 1.00000
  H7 H 0.76887 0.79528 0.63016 1.00000
  H8 H 0.75503 0.20519 0.43119 1.00000
  H9 H 0.56475 0.80627 0.95245 1.00000
  H10 H 0.47022 0.20933 0.99131 1.00000
  H11 H 0.55857 0.25156 0.67306 1.00000
  H12 H 0.36194 0.57524 0.03630 1.00000
  H13 H 0.41748 0.97169 0.72890 1.00000
  H14 H 0.79864 0.13444 0.14024 1.00000
  H15 H 0.56432 0.82856 0.30629 1.00000
  H16 H 0.14571 0.81034 0.59507 1.00000
  H17 H 0.23376 0.28326 0.16718 1.00000
  H18 H 0.58824 0.46805 0.32104 1.00000
  H19 H 0.42556 0.58643 0.64226 1.00000
  H20 H 0.00204 0.45576 0.14085 1.00000
  H21 H 0.93337 0.79595 0.96081 1.00000
  H22 H 0.27600 0.98882 0.38886 1.00000
  H23 H 0.33507 0.31295 0.43225 1.00000
  H24 H 0.94218 0.79844 0.29283 1.00000

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