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HEAS Data Platform · Materials Science Database

LaVZnFeO6

Alexandria ALEX

Alex-ID: agm005282870 · Space group: Pc (#7)

Basic Information

Formula
LaVZnFeO6
Alex-ID
agm005282870
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
236.94
ų
Cell a
5.6781
Å
Cell b
5.3930
Å
Cell c
9.4476
Å
α angle
54.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaVZnFeO6
La
2.00 · 10.0%
V
2.00 · 10.0%
Zn
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-2.5049
eV/atom
Corrected total energy
-157.1698
eV
Raw total energy
-139.9123
eV

Electronic Structure

Indirect band gap
1.5573
eV
Direct band gap
1.5573
eV
DOS at Fermi level
-0.0001
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCDE6_8_spg7

Decomposition

LaVO4 ZnO FeO

Computed at

2023-05-08 13:15:10.138537

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: agm005282870).

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 agm005282870
data_agm005282870
_cell_length_a     5.67811
_cell_length_b     5.39299
_cell_length_c     9.44764
_cell_angle_alpha  54.98287
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.93544
_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
  La1 La 0.80010 0.26272 0.75255 1.00000
  La2 La 0.19990 0.26272 0.25255 1.00000
  V1 V 0.27829 0.50170 0.50450 1.00000
  V2 V 0.72171 0.50170 0.00450 1.00000
  Zn1 Zn 0.14906 0.77293 0.74777 1.00000
  Zn2 Zn 0.85094 0.77293 0.24777 1.00000
  Fe1 Fe 0.26956 0.01435 0.99642 1.00000
  Fe2 Fe 0.73044 0.01435 0.49642 1.00000
  O1 O 0.77370 0.13142 0.24751 1.00000
  O2 O 0.94738 0.74487 0.05142 1.00000
  O3 O 0.94658 0.35460 0.45065 1.00000
  O4 O 0.05342 0.35460 0.95065 1.00000
  O5 O 0.05262 0.74487 0.55142 1.00000
  O6 O 0.22630 0.13142 0.74750 1.00000
  O7 O 0.24140 0.81793 0.25266 1.00000
  O8 O 0.44668 0.24226 0.45856 1.00000
  O9 O 0.46946 0.65722 0.03796 1.00000
  O10 O 0.53054 0.65722 0.53796 1.00000
  O11 O 0.55332 0.24226 0.95856 1.00000
  O12 O 0.75860 0.81793 0.75266 1.00000
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