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Pr2ZrScO6

Alexandria ALEX

Alex-ID: agm004968569 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pr2ZrScO6
Alex-ID
agm004968569
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
276.84
ų
Cell a
5.7225
Å
Cell b
5.9562
Å
Cell c
8.1235
Å
α angle
90.00
°
β angle
90.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ZrScO6
Pr
4.00 · 20.0%
Zr
2.00 · 10.0%
Sc
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-3.6693
eV/atom
Corrected total energy
-181.7804
eV
Raw total energy
-173.3529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1019
eV
DOS at Fermi level
6.8290
Total magnetisation
1.5631
μB

Additional Information

Prototype ID

ABC2D6_6_spg14

Decomposition

PrScO3 Pr2Zr2O7 Zr3O Pr2O3

Computed at

2022-07-31 05:43:26.264812

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: agm004968569).

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 agm004968569
data_agm004968569
_cell_length_a     5.72252
_cell_length_b     5.95615
_cell_length_c     8.12352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.96356
_cell_angle_gamma  90.00000
_cell_volume       276.84441
_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 0.01195 0.93620 0.24704 1.00000
  Pr2 Pr 0.51195 0.56380 0.74704 1.00000
  Pr3 Pr 0.98805 0.06380 0.75296 1.00000
  Pr4 Pr 0.48805 0.43620 0.25296 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  O1 O 0.31106 0.69791 0.05419 1.00000
  O2 O 0.81106 0.80209 0.55419 1.00000
  O3 O 0.68894 0.30209 0.94581 1.00000
  O4 O 0.18894 0.19791 0.44581 1.00000
  O5 O 0.30496 0.69274 0.44437 1.00000
  O6 O 0.80496 0.80726 0.94437 1.00000
  O7 O 0.69504 0.30726 0.55563 1.00000
  O8 O 0.19504 0.19274 0.05563 1.00000
  O9 O 0.88981 0.53943 0.25025 1.00000
  O10 O 0.38981 0.96057 0.75025 1.00000
  O11 O 0.11019 0.46057 0.74975 1.00000
  O12 O 0.61019 0.03943 0.24975 1.00000
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