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P(SeO4)2

Alexandria ALEX

Alex-ID: agm005853370 · Space group: C2/m (#12)

Basic Information

Formula
P(SeO4)2
Alex-ID
agm005853370
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.09
ų
Cell a
6.2507
Å
Cell b
6.2507
Å
Cell c
9.0615
Å
α angle
70.76
°
β angle
149.57
°
γ angle
103.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(SeO4)2
P
1.00 · 9.1%
Se
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3120
eV/atom
Formation energy
-1.1147
eV/atom
Corrected total energy
-64.3185
eV
Raw total energy
-58.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
2.8802
Total magnetisation
3.0072
μB

Additional Information

Prototype ID

AB2C8_1387_spg12

Decomposition

Se2O5 P2Se3O11 O2

Computed at

2023-10-20 17:41:22

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: agm005853370).

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 agm005853370
data_agm005853370
_cell_length_a     6.25067
_cell_length_b     6.25067
_cell_length_c     9.06154
_cell_angle_alpha  70.75898
_cell_angle_beta   149.57451
_cell_angle_gamma  103.16077
_cell_volume       168.09308
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.70743 0.71660 0.42403 1.00000
  Se2 Se 0.29257 0.28340 0.57597 1.00000
  O1 O 0.80907 0.28083 0.78311 1.00000
  O2 O 0.50228 0.97404 0.78311 1.00000
  O3 O 0.19093 0.71917 0.21689 1.00000
  O4 O 0.40691 0.37848 0.78540 1.00000
  O5 O 0.49772 0.02596 0.21689 1.00000
  O6 O 0.84981 0.91593 0.76574 1.00000
  O7 O 0.15019 0.08407 0.23426 1.00000
  O8 O 0.59309 0.62152 0.21460 1.00000
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