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SrPaSeO6

Alexandria ALEX

Alex-ID: agm005077639 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
SrPaSeO6
Alex-ID
agm005077639
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
283.62
ų
Cell a
5.5747
Å
Cell b
5.5747
Å
Cell c
10.5384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPaSeO6
Sr
2.00 · 11.1%
Pa
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2649
eV/atom
Formation energy
-2.6735
eV/atom
Corrected total energy
-136.9792
eV
Raw total energy
-128.5517
eV

Electronic Structure

Indirect band gap
0.1067
eV
Direct band gap
0.1107
eV
DOS at Fermi level
8.0255
Total magnetisation
1.7030
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Pa2SeO7 SrSe2O5 SrSeO4 SrPa2O6

Computed at

2022-12-18 01:45:51.058550

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: agm005077639).

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 agm005077639
data_agm005077639
_cell_length_a     5.57466
_cell_length_b     5.57466
_cell_length_c     10.53841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.62315
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.33333 0.66667 0.25000 1.00000
  Pa2 Pa 0.66667 0.33333 0.75000 1.00000
  Se1 Se 0.66667 0.33333 0.25000 1.00000
  Se2 Se 0.33333 0.66667 0.75000 1.00000
  O1 O 0.64718 0.61392 0.14672 1.00000
  O2 O 0.96674 0.35282 0.14672 1.00000
  O3 O 0.35282 0.96674 0.64672 1.00000
  O4 O 0.03326 0.64718 0.85328 1.00000
  O5 O 0.38608 0.35282 0.35328 1.00000
  O6 O 0.96674 0.61392 0.35328 1.00000
  O7 O 0.61392 0.96674 0.85328 1.00000
  O8 O 0.64718 0.03326 0.35328 1.00000
  O9 O 0.03326 0.38608 0.64672 1.00000
  O10 O 0.38608 0.03326 0.14672 1.00000
  O11 O 0.61392 0.64718 0.64672 1.00000
  O12 O 0.35282 0.38608 0.85328 1.00000
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