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Sr3PrHf2Ti2O12

Alexandria ALEX

Alex-ID: agm010779084 · Space group: P1 (#1)

Basic Information

Formula
Sr3PrHf2Ti2O12
Alex-ID
agm010779084
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.96
ų
Cell a
5.6850
Å
Cell b
5.7200
Å
Cell c
8.0557
Å
α angle
90.10
°
β angle
90.12
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PrHf2Ti2O12
Sr
3.00 · 15.0%
Pr
1.00 · 5.0%
Hf
2.00 · 10.0%
Ti
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-3.6714
eV/atom
Corrected total energy
-178.4756
eV
Raw total energy
-170.0482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.8242
Total magnetisation
0.7851
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

SrPrTi2O6 SrHfO3

Computed at

2024-04-08 09:20:09

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: agm010779084).

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 agm010779084
data_agm010779084
_cell_length_a     5.68501
_cell_length_b     5.72003
_cell_length_c     8.05567
_cell_angle_alpha  90.09852
_cell_angle_beta   90.11583
_cell_angle_gamma  90.06775
_cell_volume       261.95667
_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
  Sr1 Sr 0.49191 0.47403 0.25014 1.00000
  Sr2 Sr 0.00345 0.97902 0.24986 1.00000
  Sr3 Sr 0.50460 0.52532 0.74947 1.00000
  Pr1 Pr 0.99448 0.04118 0.75085 1.00000
  Hf1 Hf 0.00060 0.50374 0.49842 1.00000
  Hf2 Hf 0.49907 0.99803 0.00123 1.00000
  Ti1 Ti 0.00262 0.50157 0.99994 1.00000
  Ti2 Ti 0.49701 0.99964 0.50004 1.00000
  O1 O 0.72289 0.26888 0.53776 1.00000
  O2 O 0.79170 0.78272 0.95693 1.00000
  O3 O 0.27772 0.71210 0.02823 1.00000
  O4 O 0.22281 0.21462 0.47320 1.00000
  O5 O 0.28736 0.72286 0.47083 1.00000
  O6 O 0.21333 0.22079 0.02754 1.00000
  O7 O 0.73105 0.27607 0.96217 1.00000
  O8 O 0.78310 0.79090 0.54322 1.00000
  O9 O 0.55726 0.00760 0.25509 1.00000
  O10 O 0.93766 0.51355 0.24477 1.00000
  O11 O 0.42081 0.99145 0.74669 1.00000
  O12 O 0.06058 0.47593 0.75362 1.00000
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