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PaCoSeO6

Alexandria ALEX

Alex-ID: agm005077634 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
PaCoSeO6
Alex-ID
agm005077634
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
225.27
ų
Cell a
5.4260
Å
Cell b
5.4260
Å
Cell c
8.8351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCoSeO6
Pa
2.00 · 11.1%
Co
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2974
eV/atom
Formation energy
-2.0583
eV/atom
Corrected total energy
-136.7731
eV
Raw total energy
-124.5976
eV

Electronic Structure

Indirect band gap
0.0245
eV
Direct band gap
0.0630
eV
DOS at Fermi level
8.1057
Total magnetisation
4.3173
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

CoSeO3 Co3O4 CoSeO4 Pa2SeO7

Computed at

2022-08-09 08:22:10.294512

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: agm005077634).

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 agm005077634
data_agm005077634
_cell_length_a     5.42605
_cell_length_b     5.42605
_cell_length_c     8.83507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       225.27234
_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
  Pa1 Pa 0.33333 0.66667 0.25000 1.00000
  Pa2 Pa 0.66667 0.33333 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.66667 0.33333 0.25000 1.00000
  Se2 Se 0.33333 0.66667 0.75000 1.00000
  O1 O 0.67533 0.64325 0.12920 1.00000
  O2 O 0.96792 0.32467 0.12920 1.00000
  O3 O 0.32467 0.96792 0.62920 1.00000
  O4 O 0.03208 0.67533 0.87080 1.00000
  O5 O 0.35675 0.32467 0.37080 1.00000
  O6 O 0.96792 0.64325 0.37080 1.00000
  O7 O 0.64325 0.96792 0.87080 1.00000
  O8 O 0.67533 0.03208 0.37080 1.00000
  O9 O 0.03208 0.35675 0.62920 1.00000
  O10 O 0.35675 0.03208 0.12920 1.00000
  O11 O 0.64325 0.67533 0.62920 1.00000
  O12 O 0.32467 0.35675 0.87080 1.00000
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