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KPmSeO5

Alexandria ALEX

Alex-ID: agm005064720 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KPmSeO5
Alex-ID
agm005064720
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
290.19
ų
Cell a
6.3864
Å
Cell b
6.3864
Å
Cell c
8.1760
Å
α angle
105.38
°
β angle
105.38
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPmSeO5
K
2.00 · 12.5%
Pm
2.00 · 12.5%
Se
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-2.2168
eV/atom
Corrected total energy
-103.7383
eV
Raw total energy
-96.7154
eV

Electronic Structure

Indirect band gap
0.7064
eV
Direct band gap
0.7064
eV
DOS at Fermi level
-0.0721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

Pm2SeO6 K2SeO4

Computed at

2022-07-13 01:31:26.382364

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: agm005064720).

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 agm005064720
data_agm005064720
_cell_length_a     6.38640
_cell_length_b     6.38640
_cell_length_c     8.17601
_cell_angle_alpha  105.37545
_cell_angle_beta   105.37545
_cell_angle_gamma  104.88646
_cell_volume       290.18946
_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
  K1 K 0.32713 0.67287 0.25000 1.00000
  K2 K 0.67287 0.32713 0.75000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.68024 0.31976 0.25000 1.00000
  Se2 Se 0.31976 0.68024 0.75000 1.00000
  O1 O 0.08015 0.91985 0.25000 1.00000
  O2 O 0.91985 0.08015 0.75000 1.00000
  O3 O 0.86338 0.31338 0.13575 1.00000
  O4 O 0.13662 0.68662 0.86425 1.00000
  O5 O 0.68662 0.13662 0.36425 1.00000
  O6 O 0.31338 0.86338 0.63575 1.00000
  O7 O 0.74927 0.58641 0.39937 1.00000
  O8 O 0.25073 0.41359 0.60063 1.00000
  O9 O 0.41359 0.25073 0.10063 1.00000
  O10 O 0.58641 0.74927 0.89937 1.00000
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