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HEAS Data Platform · Materials Science Database

Zr3V5H12

Alexandria ALEX

Alex-ID: agm001255152 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zr3V5H12
Alex-ID
agm001255152
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
673.30
ų
Cell a
9.5634
Å
Cell b
9.5634
Å
Cell c
9.5634
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3V5H12
Zr
12.00 · 15.0%
V
20.00 · 25.0%
H
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.3506
eV/atom
Corrected total energy
-468.5072
eV
Raw total energy
-468.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.8865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

VH VH2 ZrH2

Computed at

2021-07-04 04:25:30.140666

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: agm001255152).

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 agm001255152
data_agm001255152
_cell_length_a     9.56337
_cell_length_b     9.56337
_cell_length_c     9.56337
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       673.30331
_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 0.75000 0.37500 0.12500 1.00000
  Zr2 Zr 0.87500 0.75000 0.12500 1.00000
  Zr3 Zr 0.37500 0.75000 0.62500 1.00000
  Zr4 Zr 0.25000 0.12500 0.37500 1.00000
  Zr5 Zr 0.87500 0.12500 0.25000 1.00000
  Zr6 Zr 0.37500 0.62500 0.25000 1.00000
  Zr7 Zr 0.62500 0.37500 0.75000 1.00000
  Zr8 Zr 0.12500 0.87500 0.75000 1.00000
  Zr9 Zr 0.75000 0.87500 0.62500 1.00000
  Zr10 Zr 0.62500 0.25000 0.37500 1.00000
  Zr11 Zr 0.12500 0.25000 0.87500 1.00000
  Zr12 Zr 0.25000 0.62500 0.87500 1.00000
  V1 V 0.12500 0.37500 0.25000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.37500 0.25000 0.12500 1.00000
  V5 V 0.50000 0.00000 0.50000 1.00000
  V6 V 0.50000 0.50000 0.00000 1.00000
  V7 V 0.12500 0.75000 0.37500 1.00000
  V8 V 0.75000 0.12500 0.87500 1.00000
  V9 V 0.75000 0.62500 0.37500 1.00000
  V10 V 0.37500 0.12500 0.75000 1.00000
  V11 V 0.62500 0.87500 0.25000 1.00000
  V12 V 0.50000 0.50000 0.50000 1.00000
  V13 V 0.50000 0.00000 0.00000 1.00000
  V14 V 0.00000 0.00000 0.50000 1.00000
  V15 V 0.25000 0.37500 0.62500 1.00000
  V16 V 0.25000 0.87500 0.12500 1.00000
  V17 V 0.00000 0.50000 0.50000 1.00000
  V18 V 0.87500 0.25000 0.62500 1.00000
  V19 V 0.62500 0.75000 0.87500 1.00000
  V20 V 0.87500 0.62500 0.75000 1.00000
  H1 H 0.71132 0.12898 0.04606 1.00000
  H2 H 0.33474 0.54606 0.41708 1.00000
  H3 H 0.95394 0.37102 0.28868 1.00000
  H4 H 0.54606 0.21132 0.12898 1.00000
  H5 H 0.58234 0.71132 0.66526 1.00000
  H6 H 0.95394 0.58292 0.16526 1.00000
  H7 H 0.33474 0.78868 0.41766 1.00000
  H8 H 0.08292 0.91766 0.12898 1.00000
  H9 H 0.58292 0.95394 0.66526 1.00000
  H10 H 0.71132 0.58234 0.16526 1.00000
  H11 H 0.78868 0.45394 0.37102 1.00000
  H12 H 0.83474 0.91708 0.04606 1.00000
  H13 H 0.12898 0.71132 0.54606 1.00000
  H14 H 0.37102 0.41708 0.08234 1.00000
  H15 H 0.08234 0.91708 0.37102 1.00000
  H16 H 0.41766 0.12898 0.58292 1.00000
  H17 H 0.08234 0.16526 0.21132 1.00000
  H18 H 0.45394 0.66526 0.08292 1.00000
  H19 H 0.83474 0.91766 0.28868 1.00000
  H20 H 0.12898 0.41766 0.08292 1.00000
  H21 H 0.37102 0.95394 0.78868 1.00000
  H22 H 0.58292 0.62898 0.41766 1.00000
  H23 H 0.91708 0.83474 0.54606 1.00000
  H24 H 0.78868 0.33474 0.91766 1.00000
  H25 H 0.41708 0.37102 0.58234 1.00000
  H26 H 0.08292 0.16526 0.45394 1.00000
  H27 H 0.21132 0.66526 0.08234 1.00000
  H28 H 0.16526 0.08234 0.71132 1.00000
  H29 H 0.62898 0.04606 0.21132 1.00000
  H30 H 0.87102 0.58234 0.91708 1.00000
  H31 H 0.54606 0.33474 0.91708 1.00000
  H32 H 0.58234 0.87102 0.41708 1.00000
  H33 H 0.91766 0.83474 0.78868 1.00000
  H34 H 0.91766 0.08292 0.62898 1.00000
  H35 H 0.87102 0.28868 0.45394 1.00000
  H36 H 0.16526 0.08292 0.95394 1.00000
  H37 H 0.62898 0.58292 0.91766 1.00000
  H38 H 0.41708 0.04606 0.33474 1.00000
  H39 H 0.28868 0.41766 0.83474 1.00000
  H40 H 0.21132 0.54606 0.62898 1.00000
  H41 H 0.91708 0.08234 0.87102 1.00000
  H42 H 0.66526 0.21132 0.58234 1.00000
  H43 H 0.45394 0.78868 0.87102 1.00000
  H44 H 0.04606 0.41708 0.83474 1.00000
  H45 H 0.41766 0.28868 0.33474 1.00000
  H46 H 0.04606 0.62898 0.71132 1.00000
  H47 H 0.66526 0.45394 0.58292 1.00000
  H48 H 0.28868 0.87102 0.95394 1.00000
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