Zr2VH12

Alexandria ALEX

Alex-ID: agm090198684 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Zr2VH12

Alex-ID

agm090198684

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

216.13

Å³

Cell a

6.4187

Cell b

5.7151

Cell c

6.0153

α angle

90.09

β angle

92.49

γ angle

78.64

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr2VH12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1545

eV/atom

Formation energy

-0.1780

eV/atom

Corrected total energy

-135.5239

Raw total energy

-135.5239

Electronic Structure

Indirect band gap

0.0135

Direct band gap

0.1169

DOS at Fermi level

4.4012

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C12_252_spg1

Decomposition

Zr4H15 VH2 H2

Computed at

2025-05-27 23:43:03

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: agm090198684).

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 agm090198684
data_agm090198684
_cell_length_a     6.41866
_cell_length_b     5.71511
_cell_length_c     6.01528
_cell_angle_alpha  90.09338
_cell_angle_beta   92.49131
_cell_angle_gamma  78.64312
_cell_volume       216.13010
_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 0.27688 0.05923 0.38015 1.00000
  Zr2 Zr 0.89065 0.67845 0.36642 1.00000
  Zr3 Zr 0.12437 0.82919 0.87160 1.00000
  Zr4 Zr 0.74106 0.19439 0.62017 1.00000
  V1 V 0.78283 0.20841 0.10559 1.00000
  V2 V 0.40684 0.54243 0.33366 1.00000
  H1 H 0.83329 0.80223 0.69127 1.00000
  H2 H 0.96905 0.15809 0.89979 1.00000
  H3 H 0.94105 0.28365 0.37759 1.00000
  H4 H 0.19331 0.44599 0.46661 1.00000
  H5 H 0.76357 0.40776 0.88572 1.00000
  H6 H 0.17651 0.74213 0.21922 1.00000
  H7 H 0.31352 0.33213 0.17760 1.00000
  H8 H 0.64754 0.53470 0.50669 1.00000
  H9 H 0.61116 0.07846 0.93379 1.00000
  H10 H 0.55177 0.09652 0.07251 1.00000
  H11 H 0.27515 0.03436 0.04735 1.00000
  H12 H 0.51946 0.01656 0.60445 1.00000
  H13 H 0.52063 0.78659 0.27106 1.00000
  H14 H 0.44214 0.37819 0.67825 1.00000
  H15 H 0.50080 0.36843 0.80414 1.00000
  H16 H 0.58287 0.47844 0.11685 1.00000
  H17 H 0.72148 0.02183 0.33756 1.00000
  H18 H 0.23187 0.07981 0.72403 1.00000
  H19 H 0.34748 0.74073 0.57034 1.00000
  H20 H 0.03432 0.93055 0.52386 1.00000
  H21 H 0.12561 0.46934 0.80920 1.00000
  H22 H 0.86950 0.87746 0.07950 1.00000
  H23 H 0.90385 0.46565 0.10213 1.00000
  H24 H 0.20146 0.45829 0.92291 1.00000

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