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KPm4Se5

Alexandria ALEX

Alex-ID: agm013977515 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KPm4Se5
Alex-ID
agm013977515
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.57
ų
Cell a
18.0473
Å
Cell b
18.0473
Å
Cell c
18.0473
Å
α angle
13.52
°
β angle
13.52
°
γ angle
13.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm4Se5
K
1.00 · 10.0%
Pm
4.00 · 40.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8051
eV/atom
Corrected total energy
-55.6091
eV
Raw total energy
-55.6091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2525
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_528_spg12

Decomposition

KPm4Se5

Computed at

2025-03-11 09:24:14

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: agm013977515).

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 agm013977515
data_agm013977515
_cell_length_a     18.04726
_cell_length_b     18.04726
_cell_length_c     18.04726
_cell_angle_alpha  13.52121
_cell_angle_beta   13.52121
_cell_angle_gamma  13.52121
_cell_volume       279.56601
_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 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.09451 0.09451 0.09451 1.00000
  Pm2 Pm 0.69726 0.69726 0.69726 1.00000
  Pm3 Pm 0.30274 0.30274 0.30274 1.00000
  Pm4 Pm 0.90549 0.90549 0.90549 1.00000
  Se1 Se 0.60384 0.60384 0.60384 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
  Se3 Se 0.39616 0.39616 0.39616 1.00000
  Se4 Se 0.20837 0.20837 0.20837 1.00000
  Se5 Se 0.79163 0.79163 0.79163 1.00000
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