Navigation

HEAS Data Platform · Materials Science Database

Sm4MgV3O12

Alexandria ALEX

Alex-ID: agm045868052 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Sm4MgV3O12
Alex-ID
agm045868052
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
240.68
ų
Cell a
5.4183
Å
Cell b
5.6784
Å
Cell c
7.8238
Å
α angle
90.12
°
β angle
90.07
°
γ angle
88.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4MgV3O12
Sm
4.00 · 20.0%
Mg
1.00 · 5.0%
V
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-3.2933
eV/atom
Corrected total energy
-173.2088
eV
Raw total energy
-159.7353
eV

Electronic Structure

Indirect band gap
0.9378
eV
Direct band gap
0.9473
eV
DOS at Fermi level
-0.0380
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB3C4D12_98_spg2

Decomposition

Sm2MgVO6 SmVO3

Computed at

2025-02-07 13:13:49

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: agm045868052).

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 agm045868052
data_agm045868052
_cell_length_a     5.41834
_cell_length_b     5.67835
_cell_length_c     7.82384
_cell_angle_alpha  90.11647
_cell_angle_beta   90.06530
_cell_angle_gamma  88.93667
_cell_volume       240.67571
_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
  Sm1 Sm 0.47760 0.56609 0.75089 1.00000
  Sm2 Sm 0.52240 0.43391 0.24911 1.00000
  Sm3 Sm 0.00716 0.05733 0.75074 1.00000
  Sm4 Sm 0.99284 0.94267 0.24926 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  O1 O 0.59735 0.96424 0.74653 1.00000
  O2 O 0.40265 0.03576 0.25347 1.00000
  O3 O 0.89308 0.46433 0.75579 1.00000
  O4 O 0.10692 0.53567 0.24421 1.00000
  O5 O 0.19097 0.79272 0.94702 1.00000
  O6 O 0.80903 0.20728 0.05298 1.00000
  O7 O 0.30208 0.29988 0.55468 1.00000
  O8 O 0.69792 0.70012 0.44532 1.00000
  O9 O 0.80857 0.20540 0.44600 1.00000
  O10 O 0.19143 0.79460 0.55400 1.00000
  O11 O 0.71459 0.68898 0.04955 1.00000
  O12 O 0.28541 0.31102 0.95045 1.00000
Get direct link