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K3Pm3AlSe8

Alexandria ALEX

Alex-ID: agm004691908 · Space group: R-3m (#166)

Basic Information

Formula
K3Pm3AlSe8
Alex-ID
agm004691908
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
477.88
ų
Cell a
8.3453
Å
Cell b
8.3528
Å
Cell c
9.2689
Å
α angle
116.81
°
β angle
90.01
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pm3AlSe8
K
3.00 · 20.0%
Pm
3.00 · 20.0%
Al
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
-1.4383
eV/atom
Corrected total energy
-70.8036
eV
Raw total energy
-70.8036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

PmSe2 KPmSe2 KAlSe2

Computed at

2023-02-08 06:00:57.584723

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: agm004691908).

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 agm004691908
data_agm004691908
_cell_length_a     8.34531
_cell_length_b     8.35280
_cell_length_c     9.26894
_cell_angle_alpha  116.80779
_cell_angle_beta   90.00543
_cell_angle_gamma  119.96745
_cell_volume       477.87891
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.26285 0.52568 0.28852 1.00000
  Se2 Se 0.73715 0.47432 0.71148 1.00000
  Se3 Se 0.78518 0.57036 0.30769 1.00000
  Se4 Se 0.21482 0.42964 0.69231 1.00000
  Se5 Se 0.78527 0.02252 0.30769 1.00000
  Se6 Se 0.21473 0.97748 0.69231 1.00000
  Se7 Se 0.23727 0.02250 0.30766 1.00000
  Se8 Se 0.76273 0.97750 0.69234 1.00000
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