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PrSm3Ti4O14

Alexandria ALEX

Alex-ID: agm021003124 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSm3Ti4O14
Alex-ID
agm021003124
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
276.52
ų
Cell a
7.3115
Å
Cell b
7.3115
Å
Cell c
7.3115
Å
α angle
60.02
°
β angle
60.02
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Ti4O14
Pr
1.00 · 4.5%
Sm
3.00 · 13.6%
Ti
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-3.7124
eV/atom
Corrected total energy
-201.6221
eV
Raw total energy
-191.7901
eV

Electronic Structure

Indirect band gap
2.7364
eV
Direct band gap
2.7364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Pr2Ti2O7 Sm2Ti2O7

Computed at

2024-12-07 14:50:50.877123

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: agm021003124).

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 agm021003124
data_agm021003124
_cell_length_a     7.31152
_cell_length_b     7.31152
_cell_length_c     7.31152
_cell_angle_alpha  60.02203
_cell_angle_beta   60.02203
_cell_angle_gamma  60.02203
_cell_volume       276.51845
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  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
  O1 O 0.37260 0.37260 0.37260 1.00000
  O2 O 0.62740 0.62740 0.62740 1.00000
  O3 O 0.32604 0.92563 0.32604 1.00000
  O4 O 0.92380 0.32617 0.92380 1.00000
  O5 O 0.32604 0.32604 0.92563 1.00000
  O6 O 0.92380 0.92380 0.32617 1.00000
  O7 O 0.32617 0.92380 0.92380 1.00000
  O8 O 0.92563 0.32604 0.32604 1.00000
  O9 O 0.67396 0.07437 0.67396 1.00000
  O10 O 0.07620 0.67383 0.07620 1.00000
  O11 O 0.67396 0.67396 0.07437 1.00000
  O12 O 0.07620 0.07620 0.67383 1.00000
  O13 O 0.67383 0.07620 0.07620 1.00000
  O14 O 0.07437 0.67396 0.67396 1.00000
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