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Sr3LaV4O12

Alexandria ALEX

Alex-ID: agm010717359 · Space group: P1 (#1)

Basic Information

Formula
Sr3LaV4O12
Alex-ID
agm010717359
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.81
ų
Cell a
5.5479
Å
Cell b
5.5686
Å
Cell c
7.8607
Å
α angle
90.05
°
β angle
89.83
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3LaV4O12
Sr
3.00 · 15.0%
La
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-3.0118
eV/atom
Corrected total energy
-166.2046
eV
Raw total energy
-151.0492
eV

Electronic Structure

Indirect band gap
0.7712
eV
Direct band gap
0.8175
eV
DOS at Fermi level
-0.0713
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

SrVO3 LaVO3

Computed at

2024-04-08 11:09:55

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: agm010717359).

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 agm010717359
data_agm010717359
_cell_length_a     5.54793
_cell_length_b     5.56863
_cell_length_c     7.86066
_cell_angle_alpha  90.05344
_cell_angle_beta   89.83155
_cell_angle_gamma  89.02537
_cell_volume       242.81378
_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 0.49079 0.50395 0.24908 1.00000
  Sr2 Sr 0.99338 0.99912 0.24944 1.00000
  Sr3 Sr 0.50839 0.49904 0.75057 1.00000
  La1 La 0.00978 0.00019 0.74968 1.00000
  V1 V 0.49982 0.99899 0.49783 1.00000
  V2 V 0.00035 0.50237 0.00139 1.00000
  V3 V 0.50072 0.99986 0.99995 1.00000
  V4 V 0.00007 0.50170 0.49894 1.00000
  O1 O 0.25686 0.27119 0.52514 1.00000
  O2 O 0.76709 0.23092 0.96784 1.00000
  O3 O 0.74590 0.72955 0.02021 1.00000
  O4 O 0.22981 0.77109 0.47894 1.00000
  O5 O 0.73767 0.72377 0.48265 1.00000
  O6 O 0.23823 0.76377 0.02114 1.00000
  O7 O 0.24969 0.26514 0.97160 1.00000
  O8 O 0.77328 0.22446 0.53373 1.00000
  O9 O 0.99685 0.45218 0.25086 1.00000
  O10 O 0.50770 0.04114 0.26143 1.00000
  O11 O 0.00417 0.56158 0.74929 1.00000
  O12 O 0.48946 0.96000 0.74033 1.00000
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