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HfVCrO6

Alexandria ALEX

Alex-ID: agm005102230 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
HfVCrO6
Alex-ID
agm005102230
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
199.93
ų
Cell a
4.6870
Å
Cell b
4.6870
Å
Cell c
9.1013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfVCrO6
Hf
2.00 · 11.1%
V
2.00 · 11.1%
Cr
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-2.8367
eV/atom
Corrected total energy
-167.9496
eV
Raw total energy
-152.1321
eV

Electronic Structure

Indirect band gap
1.0124
eV
Direct band gap
1.0124
eV
DOS at Fermi level
-0.0046
Total magnetisation
5.9907
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

HfV2O7 Cr2O3 HfO2

Computed at

2022-12-18 10:17:42.804032

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: agm005102230).

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 agm005102230
data_agm005102230
_cell_length_a     4.68696
_cell_length_b     4.68696
_cell_length_c     9.10130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.93389
_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 0.50000 0.50000 0.17052 1.00000
  Hf2 Hf 0.00000 0.00000 0.67052 1.00000
  V1 V 0.50000 0.50000 0.83615 1.00000
  V2 V 0.00000 0.00000 0.33615 1.00000
  Cr1 Cr 0.50000 0.50000 0.50070 1.00000
  Cr2 Cr 0.00000 0.00000 0.00070 1.00000
  O1 O 0.19384 0.80616 0.48589 1.00000
  O2 O 0.80616 0.19384 0.48589 1.00000
  O3 O 0.30616 0.30616 0.98589 1.00000
  O4 O 0.69384 0.69384 0.98589 1.00000
  O5 O 0.18575 0.81425 0.17424 1.00000
  O6 O 0.81425 0.18575 0.17424 1.00000
  O7 O 0.31425 0.31425 0.67424 1.00000
  O8 O 0.68575 0.68575 0.67424 1.00000
  O9 O 0.79259 0.20741 0.83619 1.00000
  O10 O 0.20741 0.79259 0.83619 1.00000
  O11 O 0.70741 0.70741 0.33619 1.00000
  O12 O 0.29259 0.29259 0.33619 1.00000
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