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Sr4Hf3VO12

Alexandria ALEX

Alex-ID: agm044663148 · Space group: P-1 (#2)

Basic Information

Formula
Sr4Hf3VO12
Alex-ID
agm044663148
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
268.70
ų
Cell a
5.7633
Å
Cell b
5.7645
Å
Cell c
8.0880
Å
α angle
90.07
°
β angle
90.08
°
γ angle
90.11
°

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
0.0144
eV/atom
Formation energy
-3.5805
eV/atom
Corrected total energy
-176.8452
eV
Raw total energy
-166.7357
eV

Electronic Structure

Indirect band gap
1.3990
eV
Direct band gap
1.4269
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C4D12_17_spg1

Decomposition

SrVO3 SrHfO3

Computed at

2024-11-10 16:00:55.265791

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: agm044663148).

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 agm044663148
data_agm044663148
_cell_length_a     5.76335
_cell_length_b     5.76446
_cell_length_c     8.08798
_cell_angle_alpha  90.07207
_cell_angle_beta   90.07587
_cell_angle_gamma  90.10992
_cell_volume       268.70230
_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 0.00259 0.98359 0.26003 1.00000
  Sr2 Sr 0.50379 0.51561 0.73944 1.00000
  Sr3 Sr 0.49621 0.48439 0.26056 1.00000
  Sr4 Sr 0.99741 0.01641 0.73997 1.00000
  Hf1 Hf 0.50000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.43827 0.98544 0.74965 1.00000
  O2 O 0.76594 0.75663 0.52679 1.00000
  O3 O 0.79018 0.78817 0.97130 1.00000
  O4 O 0.28806 0.70994 0.03317 1.00000
  O5 O 0.25648 0.73349 0.46880 1.00000
  O6 O 0.94684 0.50407 0.26213 1.00000
  O7 O 0.05316 0.49593 0.73787 1.00000
  O8 O 0.74352 0.26651 0.53120 1.00000
  O9 O 0.71194 0.29006 0.96683 1.00000
  O10 O 0.20982 0.21183 0.02870 1.00000
  O11 O 0.23406 0.24337 0.47321 1.00000
  O12 O 0.56173 0.01456 0.25035 1.00000
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