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PuTiO3

Alexandria ALEX

Alex-ID: agm014353028 · Space group: Pnma (#62)

Basic Information

Formula
PuTiO3
Alex-ID
agm014353028
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
242.03
ų
Cell a
5.4722
Å
Cell b
5.6520
Å
Cell c
7.8254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTiO3
Pu
4.00 · 20.0%
Ti
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-3.3773
eV/atom
Corrected total energy
-215.9525
eV
Raw total energy
-207.5251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
35.1482
Total magnetisation
23.2125
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Ti2O3 Pu2O3

Computed at

2025-01-23 03:53:15

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: agm014353028).

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 agm014353028
data_agm014353028
_cell_length_a     5.47218
_cell_length_b     5.65197
_cell_length_c     7.82541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.02878
_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
  Pu1 Pu 0.98899 0.55297 0.25000 1.00000
  Pu2 Pu 0.48899 0.94703 0.75000 1.00000
  Pu3 Pu 0.51101 0.05297 0.25000 1.00000
  Pu4 Pu 0.01101 0.44703 0.75000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.00000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  O1 O 0.08516 0.97758 0.25000 1.00000
  O2 O 0.58516 0.52242 0.75000 1.00000
  O3 O 0.41484 0.47758 0.25000 1.00000
  O4 O 0.91484 0.02242 0.75000 1.00000
  O5 O 0.70021 0.79610 0.45625 1.00000
  O6 O 0.20021 0.70390 0.54375 1.00000
  O7 O 0.79979 0.29610 0.04375 1.00000
  O8 O 0.29979 0.20390 0.95625 1.00000
  O9 O 0.29979 0.20390 0.54375 1.00000
  O10 O 0.79979 0.29610 0.45625 1.00000
  O11 O 0.20021 0.70390 0.95625 1.00000
  O12 O 0.70021 0.79610 0.04375 1.00000
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