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Sr4PrHf4TiO15

Alexandria ALEX

Alex-ID: agm010721484 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sr4PrHf4TiO15
Alex-ID
agm010721484
Elements
5
Sites
25
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
346.04
ų
Cell a
14.8271
Å
Cell b
14.8271
Å
Cell c
4.0932
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4PrHf4TiO15
Sr
4.00 · 16.0%
Pr
1.00 · 4.0%
Hf
4.00 · 16.0%
Ti
1.00 · 4.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-3.7056
eV/atom
Corrected total energy
-226.2627
eV
Raw total energy
-215.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0818
eV
DOS at Fermi level
2.8409
Total magnetisation
0.3925
μB

Additional Information

Prototype ID

ABC4D4E15_0_spg65

Decomposition

Pr2TiO5 SrHfO3 TiO

Computed at

2024-05-31 06:41:01.990552

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: agm010721484).

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 agm010721484
data_agm010721484
_cell_length_a     14.82715
_cell_length_b     14.82715
_cell_length_c     4.09318
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.38446
_cell_volume       346.03859
_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 0.09182 0.90818 0.50000 1.00000
  Sr2 Sr 0.90818 0.09182 0.50000 1.00000
  Sr3 Sr 0.70412 0.29588 0.50000 1.00000
  Sr4 Sr 0.29588 0.70412 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.59805 0.40196 0.00000 1.00000
  Hf2 Hf 0.40196 0.59805 0.00000 1.00000
  Hf3 Hf 0.19828 0.80172 0.00000 1.00000
  Hf4 Hf 0.80172 0.19828 0.00000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.00000 1.00000
  O4 O 0.79751 0.20249 0.50000 1.00000
  O5 O 0.20249 0.79751 0.50000 1.00000
  O6 O 0.40975 0.59025 0.50000 1.00000
  O7 O 0.59025 0.40975 0.50000 1.00000
  O8 O 0.70227 0.79614 0.00000 1.00000
  O9 O 0.29773 0.20386 0.00000 1.00000
  O10 O 0.79614 0.70227 0.00000 1.00000
  O11 O 0.20386 0.29773 0.00000 1.00000
  O12 O 0.10333 0.40018 0.00000 1.00000
  O13 O 0.89667 0.59982 0.00000 1.00000
  O14 O 0.59982 0.89667 0.00000 1.00000
  O15 O 0.40018 0.10333 0.00000 1.00000
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