Navigation

HEAS Data Platform · Materials Science Database

KPm(SO3)2

Alexandria ALEX

Alex-ID: agm004944934 · Space group: C2/c (#15)

Basic Information

Formula
KPm(SO3)2
Alex-ID
agm004944934
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
325.16
ų
Cell a
6.7043
Å
Cell b
6.7043
Å
Cell c
7.9770
Å
α angle
104.95
°
β angle
104.95
°
γ angle
98.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm(SO3)2
K
2.00 · 10.0%
Pm
2.00 · 10.0%
S
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-2.5842
eV/atom
Corrected total energy
-139.3983
eV
Raw total energy
-128.3170
eV

Electronic Structure

Indirect band gap
4.5558
eV
Direct band gap
4.6597
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_503_spg15

Decomposition

KPm(SO4)2 KS5 K2SO4 Pm2SO2

Computed at

2022-07-31 04:57:46.332548

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: agm004944934).

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 agm004944934
data_agm004944934
_cell_length_a     6.70434
_cell_length_b     6.70434
_cell_length_c     7.97699
_cell_angle_alpha  104.94917
_cell_angle_beta   104.94917
_cell_angle_gamma  98.89594
_cell_volume       325.15993
_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 0.14353 0.85647 0.25000 1.00000
  K2 K 0.85647 0.14353 0.75000 1.00000
  Pm1 Pm 0.55078 0.44922 0.25000 1.00000
  Pm2 Pm 0.44922 0.55078 0.75000 1.00000
  S1 S 0.34501 0.08433 0.78282 1.00000
  S2 S 0.91567 0.65499 0.71718 1.00000
  S3 S 0.65499 0.91567 0.21718 1.00000
  S4 S 0.08433 0.34501 0.28282 1.00000
  O1 O 0.91584 0.47391 0.25766 1.00000
  O2 O 0.52609 0.08416 0.24234 1.00000
  O3 O 0.08416 0.52609 0.74234 1.00000
  O4 O 0.47391 0.91584 0.75766 1.00000
  O5 O 0.15736 0.30673 0.11136 1.00000
  O6 O 0.69327 0.84264 0.38864 1.00000
  O7 O 0.84264 0.69327 0.88864 1.00000
  O8 O 0.30673 0.15736 0.61136 1.00000
  O9 O 0.29171 0.51127 0.42548 1.00000
  O10 O 0.48873 0.70829 0.07452 1.00000
  O11 O 0.70829 0.48873 0.57452 1.00000
  O12 O 0.51127 0.29171 0.92548 1.00000
Get direct link