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Sr4Hf3VO12

Alexandria ALEX

Alex-ID: agm011667293 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr4Hf3VO12
Alex-ID
agm011667293
Elements
4
Sites
20
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
273.91
ų
Cell a
9.1174
Å
Cell b
9.1174
Å
Cell c
4.0969
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Hf3VO12
Sr
4.00 · 20.0%
Hf
3.00 · 15.0%
V
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-3.5639
eV/atom
Corrected total energy
-176.5143
eV
Raw total energy
-166.4048
eV

Electronic Structure

Indirect band gap
1.4272
eV
Direct band gap
1.5712
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C4D12_58_spg65

Decomposition

SrVO3 SrHfO3

Computed at

2024-04-23 02:02:31.672732

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: agm011667293).

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 agm011667293
data_agm011667293
_cell_length_a     9.11737
_cell_length_b     9.11737
_cell_length_c     4.09688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.45653
_cell_volume       273.91388
_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
  Sr1 Sr 0.61695 0.85288 0.50000 1.00000
  Sr2 Sr 0.85288 0.61695 0.50000 1.00000
  Sr3 Sr 0.14712 0.38305 0.50000 1.00000
  Sr4 Sr 0.38305 0.14712 0.50000 1.00000
  Hf1 Hf 0.74922 0.25078 0.00000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.25078 0.74922 0.00000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  O1 O 0.87327 0.12673 0.00000 1.00000
  O2 O 0.12673 0.87327 0.00000 1.00000
  O3 O 0.38429 0.61571 0.00000 1.00000
  O4 O 0.61571 0.38429 0.00000 1.00000
  O5 O 0.50000 0.00000 0.00000 1.00000
  O6 O 0.74548 0.74548 0.00000 1.00000
  O7 O 0.00000 0.50000 0.00000 1.00000
  O8 O 0.25452 0.25452 0.00000 1.00000
  O9 O 0.73387 0.26613 0.50000 1.00000
  O10 O 0.00000 0.00000 0.50000 1.00000
  O11 O 0.26613 0.73387 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
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