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Sm3Ti4CoO14

Alexandria ALEX

Alex-ID: agm005289637 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm3Ti4CoO14
Alex-ID
agm005289637
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.71
ų
Cell a
7.1444
Å
Cell b
7.1444
Å
Cell c
7.1444
Å
α angle
61.53
°
β angle
61.53
°
γ angle
61.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Ti4CoO14
Sm
3.00 · 13.6%
Ti
4.00 · 18.2%
Co
1.00 · 4.5%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-3.3559
eV/atom
Corrected total energy
-196.1184
eV
Raw total energy
-184.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6560
Total magnetisation
4.0713
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Sm2Ti4O11 Sm2Ti2O7 TiO4 Co3O4

Computed at

2023-05-09 03:32:27.898837

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: agm005289637).

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 agm005289637
data_agm005289637
_cell_length_a     7.14437
_cell_length_b     7.14437
_cell_length_c     7.14437
_cell_angle_alpha  61.52974
_cell_angle_beta   61.52974
_cell_angle_gamma  61.52974
_cell_volume       266.70880
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.32165 0.93164 0.32165 1.00000
  O2 O 0.91886 0.32889 0.91886 1.00000
  O3 O 0.32165 0.32165 0.93164 1.00000
  O4 O 0.91886 0.91886 0.32889 1.00000
  O5 O 0.32889 0.91886 0.91886 1.00000
  O6 O 0.93164 0.32165 0.32165 1.00000
  O7 O 0.67835 0.06836 0.67835 1.00000
  O8 O 0.08114 0.67111 0.08114 1.00000
  O9 O 0.67835 0.67835 0.06836 1.00000
  O10 O 0.08114 0.08114 0.67111 1.00000
  O11 O 0.67111 0.08114 0.08114 1.00000
  O12 O 0.06836 0.67835 0.67835 1.00000
  O13 O 0.38816 0.38816 0.38816 1.00000
  O14 O 0.61184 0.61184 0.61184 1.00000
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