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SrCaPrSbO6

Alexandria ALEX

Alex-ID: agm005238955 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
SrCaPrSbO6
Alex-ID
agm005238955
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.95
ų
Cell a
5.8363
Å
Cell b
6.0325
Å
Cell c
8.4061
Å
α angle
89.93
°
β angle
90.36
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaPrSbO6
Sr
2.00 · 10.0%
Ca
2.00 · 10.0%
Pr
2.00 · 10.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-3.0109
eV/atom
Corrected total energy
-144.9121
eV
Raw total energy
-136.4846
eV

Electronic Structure

Indirect band gap
3.4382
eV
Direct band gap
3.6629
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

SrCaPrSbO6

Computed at

2023-05-08 10:36:25.709241

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: agm005238955).

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 agm005238955
data_agm005238955
_cell_length_a     5.83626
_cell_length_b     6.03246
_cell_length_c     8.40613
_cell_angle_alpha  89.92828
_cell_angle_beta   90.35532
_cell_angle_gamma  89.92736
_cell_volume       295.94854
_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 0.51136 0.54882 0.25271 1.00000
  Sr2 Sr 0.48864 0.45118 0.74729 1.00000
  Ca1 Ca 0.98569 0.04490 0.24751 1.00000
  Ca2 Ca 0.01431 0.95510 0.75249 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.22159 0.18212 0.93946 1.00000
  O2 O 0.28393 0.67943 0.54033 1.00000
  O3 O 0.77841 0.81788 0.06054 1.00000
  O4 O 0.71607 0.32057 0.45967 1.00000
  O5 O 0.32161 0.72507 0.94082 1.00000
  O6 O 0.17112 0.21849 0.56757 1.00000
  O7 O 0.67839 0.27493 0.05918 1.00000
  O8 O 0.82888 0.78151 0.43243 1.00000
  O9 O 0.38106 0.96563 0.22658 1.00000
  O10 O 0.09410 0.43751 0.27249 1.00000
  O11 O 0.61894 0.03437 0.77342 1.00000
  O12 O 0.90590 0.56249 0.72751 1.00000
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