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SrPrEuSbO6

Alexandria ALEX

Alex-ID: agm005231433 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrPrEuSbO6
Alex-ID
agm005231433
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.87
ų
Cell a
5.9200
Å
Cell b
6.0781
Å
Cell c
8.4729
Å
α angle
89.90
°
β angle
89.60
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrEuSbO6
Sr
2.00 · 10.0%
Pr
2.00 · 10.0%
Eu
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-2.9977
eV/atom
Corrected total energy
-161.1930
eV
Raw total energy
-152.7655
eV

Electronic Structure

Indirect band gap
0.0407
eV
Direct band gap
0.0443
eV
DOS at Fermi level
44.2073
Total magnetisation
13.9602
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Sr2PrSbO6 Eu3SbO6 Pr3SbO7 Pr2O3 Sb

Computed at

2023-05-08 12:59:50.348602

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: agm005231433).

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 agm005231433
data_agm005231433
_cell_length_a     5.92001
_cell_length_b     6.07807
_cell_length_c     8.47289
_cell_angle_alpha  89.89650
_cell_angle_beta   89.60059
_cell_angle_gamma  90.02406
_cell_volume       304.86517
_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 0.01228 0.95452 0.24919 1.00000
  Sr2 Sr 0.98772 0.04548 0.75081 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.48515 0.45401 0.24979 1.00000
  Eu2 Eu 0.51485 0.54599 0.75021 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.77567 0.81357 0.95303 1.00000
  O2 O 0.72622 0.31261 0.55341 1.00000
  O3 O 0.22433 0.18643 0.04697 1.00000
  O4 O 0.27378 0.68739 0.44659 1.00000
  O5 O 0.67906 0.27646 0.94149 1.00000
  O6 O 0.81715 0.77268 0.55772 1.00000
  O7 O 0.32094 0.72354 0.05851 1.00000
  O8 O 0.18285 0.22732 0.44228 1.00000
  O9 O 0.59598 0.04287 0.22798 1.00000
  O10 O 0.89397 0.53489 0.27233 1.00000
  O11 O 0.40402 0.95713 0.77202 1.00000
  O12 O 0.10603 0.46511 0.72767 1.00000
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