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La3SmV4O12

Alexandria ALEX

Alex-ID: agm011664568 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
La3SmV4O12
Alex-ID
agm011664568
Elements
4
Sites
20
Space group
Pm (#6)
Crystal system
monoclinic
Volume
251.32
ų
Cell a
7.8365
Å
Cell b
5.5606
Å
Cell c
5.7675
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3SmV4O12
La
3.00 · 15.0%
Sm
1.00 · 5.0%
V
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.2529
eV/atom
Corrected total energy
-180.5363
eV
Raw total energy
-165.3808
eV

Electronic Structure

Indirect band gap
1.2564
eV
Direct band gap
1.3003
eV
DOS at Fermi level
-0.0006
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB3C4D12_86_spg1

Decomposition

LaVO3 SmVO3

Computed at

2024-05-15 01:01:24.005711

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: agm011664568).

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 agm011664568
data_agm011664568
_cell_length_a     7.83651
_cell_length_b     5.56063
_cell_length_c     5.76747
_cell_angle_alpha  90.00360
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.32294
_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 0.50000 0.98783 0.04970 1.00000
  La2 La 0.00000 0.48990 0.45345 1.00000
  La3 La 0.00000 0.01231 0.94917 1.00000
  Sm1 Sm 0.50000 0.51342 0.55897 1.00000
  V1 V 0.74761 0.00067 0.49919 1.00000
  V2 V 0.25144 0.49885 0.00111 1.00000
  V3 V 0.25239 0.00067 0.49919 1.00000
  V4 V 0.74856 0.49885 0.00111 1.00000
  O1 O 0.79426 0.20685 0.19730 1.00000
  O2 O 0.20601 0.29190 0.69900 1.00000
  O3 O 0.29858 0.78657 0.79650 1.00000
  O4 O 0.69853 0.70518 0.30613 1.00000
  O5 O 0.70142 0.78657 0.79650 1.00000
  O6 O 0.30147 0.70518 0.30613 1.00000
  O7 O 0.20574 0.20685 0.19730 1.00000
  O8 O 0.79399 0.29190 0.69900 1.00000
  O9 O 0.50000 0.41132 0.96473 1.00000
  O10 O 0.50000 0.10189 0.47254 1.00000
  O11 O 0.00000 0.58829 0.02824 1.00000
  O12 O 0.00000 0.91501 0.52475 1.00000
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