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LiSm4V4O12

Alexandria ALEX

Alex-ID: agm005262882 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiSm4V4O12
Alex-ID
agm005262882
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.75
ų
Cell a
5.4062
Å
Cell b
5.9349
Å
Cell c
7.8485
Å
α angle
89.19
°
β angle
90.03
°
γ angle
88.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4V4O12
Li
1.00 · 4.8%
Sm
4.00 · 19.0%
V
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-3.0549
eV/atom
Corrected total energy
-180.9341
eV
Raw total energy
-165.7786
eV

Electronic Structure

Indirect band gap
0.9444
eV
Direct band gap
1.0361
eV
DOS at Fermi level
-0.0437
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

AB4C4D12_13_spg1

Decomposition

SmVO3 LiVO2 Sm2O3 V

Computed at

2023-05-08 16:47:21.660181

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: agm005262882).

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 agm005262882
data_agm005262882
_cell_length_a     5.40624
_cell_length_b     5.93485
_cell_length_c     7.84852
_cell_angle_alpha  89.19417
_cell_angle_beta   90.02955
_cell_angle_gamma  88.84341
_cell_volume       251.74535
_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
  Li1 Li 0.13560 0.74125 0.35447 1.00000
  Sm1 Sm 0.01511 0.57154 0.74878 1.00000
  Sm2 Sm 0.96568 0.39148 0.23192 1.00000
  Sm3 Sm 0.55031 0.92822 0.24873 1.00000
  Sm4 Sm 0.47444 0.07335 0.75016 1.00000
  V1 V 0.99550 0.02792 0.51629 1.00000
  V2 V 0.50444 0.50184 0.50017 1.00000
  V3 V 0.00396 0.98785 0.99556 1.00000
  V4 V 0.49260 0.50094 0.99820 1.00000
  O1 O 0.68418 0.21387 0.43504 1.00000
  O2 O 0.31742 0.80291 0.55332 1.00000
  O3 O 0.20364 0.32000 0.55981 1.00000
  O4 O 0.81553 0.68851 0.43767 1.00000
  O5 O 0.19391 0.30440 0.94696 1.00000
  O6 O 0.80002 0.68595 0.05591 1.00000
  O7 O 0.69672 0.18744 0.05392 1.00000
  O8 O 0.30338 0.80409 0.93802 1.00000
  O9 O 0.11547 0.02312 0.24668 1.00000
  O10 O 0.88161 0.95675 0.76072 1.00000
  O11 O 0.61212 0.45509 0.75664 1.00000
  O12 O 0.36930 0.55223 0.24437 1.00000
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