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ZrAl2VH8

Alexandria ALEX

Alex-ID: agm007488952 · Space group: P-1 (#2)

Basic Information

Formula
ZrAl2VH8
Alex-ID
agm007488952
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.57
ų
Cell a
4.6494
Å
Cell b
4.9468
Å
Cell c
5.3799
Å
α angle
80.22
°
β angle
113.27
°
γ angle
123.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2VH8
Zr
1.00 · 8.3%
Al
2.00 · 16.7%
V
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2493
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-51.6951
eV
Raw total energy
-51.6951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

ZrH2 AlH3 VH2 Al3V

Computed at

2024-02-09 00:42:44

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: agm007488952).

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 agm007488952
data_agm007488952
_cell_length_a     4.64944
_cell_length_b     4.94676
_cell_length_c     5.37990
_cell_angle_alpha  80.21799
_cell_angle_beta   113.27076
_cell_angle_gamma  123.52964
_cell_volume       94.56620
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.60717 0.81890 0.37932 1.00000
  Al2 Al 0.39283 0.18110 0.62068 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  H1 H 0.52607 0.77836 0.05442 1.00000
  H2 H 0.52231 0.20495 0.32305 1.00000
  H3 H 0.47393 0.22164 0.94558 1.00000
  H4 H 0.98026 0.76065 0.68568 1.00000
  H5 H 0.01974 0.23935 0.31432 1.00000
  H6 H 0.91820 0.35318 0.80650 1.00000
  H7 H 0.08180 0.64682 0.19350 1.00000
  H8 H 0.47769 0.79505 0.67695 1.00000
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