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Pr3TiO6

Alexandria ALEX

Alex-ID: agm003573441 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr3TiO6
Alex-ID
agm003573441
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
314.89
ų
Cell a
5.7540
Å
Cell b
7.4801
Å
Cell c
7.4801
Å
α angle
102.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3TiO6
Pr
6.00 · 30.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-3.6011
eV/atom
Corrected total energy
-176.0132
eV
Raw total energy
-167.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
6.1434
Total magnetisation
0.3168
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

Pr2TiO5 Ti2O Pr2O3

Computed at

2022-03-31 21:48:18.165271

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: agm003573441).

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 agm003573441
data_agm003573441
_cell_length_a     5.75401
_cell_length_b     7.48013
_cell_length_c     7.48013
_cell_angle_alpha  102.02014
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.89180
_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 0.47680 0.91165 0.71201 1.00000
  Pr2 Pr 0.97680 0.71201 0.91165 1.00000
  Pr3 Pr 0.43681 0.39812 0.60188 1.00000
  Pr4 Pr 0.93681 0.60188 0.39812 1.00000
  Pr5 Pr 0.97680 0.08835 0.28799 1.00000
  Pr6 Pr 0.47680 0.28799 0.08835 1.00000
  Ti1 Ti 0.00979 0.19045 0.80955 1.00000
  Ti2 Ti 0.50979 0.80955 0.19045 1.00000
  O1 O 0.20858 0.66993 0.64363 1.00000
  O2 O 0.70858 0.64363 0.66993 1.00000
  O3 O 0.17099 0.40637 0.89256 1.00000
  O4 O 0.67099 0.89256 0.40637 1.00000
  O5 O 0.13683 0.03621 0.96379 1.00000
  O6 O 0.68920 0.21920 0.78080 1.00000
  O7 O 0.18920 0.78080 0.21920 1.00000
  O8 O 0.63683 0.96379 0.03621 1.00000
  O9 O 0.17099 0.10744 0.59363 1.00000
  O10 O 0.67099 0.59363 0.10744 1.00000
  O11 O 0.20858 0.35637 0.33007 1.00000
  O12 O 0.70858 0.33007 0.35637 1.00000
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