Navigation

HEAS Data Platform · Materials Science Database

HfTa2VO8

Alexandria ALEX

Alex-ID: agm068049554 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
HfTa2VO8
Alex-ID
agm068049554
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.62
ų
Cell a
4.8373
Å
Cell b
4.8373
Å
Cell c
6.2672
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTa2VO8
Hf
1.00 · 8.3%
Ta
2.00 · 16.7%
V
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0410
eV/atom
Formation energy
-3.3029
eV/atom
Corrected total energy
-122.0780
eV
Raw total energy
-114.7777
eV

Electronic Structure

Indirect band gap
0.2198
eV
Direct band gap
0.3575
eV
DOS at Fermi level
0.3666
Total magnetisation
3.0034
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Ta2VO6 HfO2

Computed at

2025-02-21 20:18:20

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: agm068049554).

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 agm068049554
data_agm068049554
_cell_length_a     4.83727
_cell_length_b     4.83727
_cell_length_c     6.26725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.09518
_cell_volume       146.62137
_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
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.75499 1.00000
  Ta2 Ta 0.50000 0.50000 0.24501 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20875 0.20875 0.25906 1.00000
  O2 O 0.31491 0.68509 0.00000 1.00000
  O3 O 0.79125 0.79125 0.25906 1.00000
  O4 O 0.79125 0.79125 0.74094 1.00000
  O5 O 0.68509 0.31491 0.00000 1.00000
  O6 O 0.20875 0.20875 0.74094 1.00000
  O7 O 0.30954 0.69046 0.50000 1.00000
  O8 O 0.69046 0.30954 0.50000 1.00000
Get direct link