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K3La2PmSe6

Alexandria ALEX

Alex-ID: agm044490443 · Space group: C2/m (#12)

Basic Information

Formula
K3La2PmSe6
Alex-ID
agm044490443
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.18
ų
Cell a
10.2116
Å
Cell b
10.2116
Å
Cell c
9.2189
Å
α angle
73.53
°
β angle
73.53
°
γ angle
24.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3La2PmSe6
K
3.00 · 25.0%
La
2.00 · 16.7%
Pm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.8027
eV/atom
Corrected total energy
-60.4876
eV
Raw total energy
-60.4876
eV

Electronic Structure

Indirect band gap
2.1588
eV
Direct band gap
2.2697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

KLaSe2 KPmSe2

Computed at

2024-11-07 19:47:40.232363

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: agm044490443).

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 agm044490443
data_agm044490443
_cell_length_a     10.21162
_cell_length_b     10.21162
_cell_length_c     9.21893
_cell_angle_alpha  73.53316
_cell_angle_beta   73.53316
_cell_angle_gamma  24.89017
_cell_volume       387.18081
_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 0.00000 1.00000
  K2 K 0.16687 0.16687 0.66696 1.00000
  K3 K 0.83313 0.83313 0.33304 1.00000
  La1 La 0.16550 0.16550 0.16898 1.00000
  La2 La 0.83450 0.83450 0.83102 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.65591 0.65591 0.39959 1.00000
  Se2 Se 0.32491 0.32491 0.06202 1.00000
  Se3 Se 0.34409 0.34409 0.60041 1.00000
  Se4 Se 0.99311 0.99311 0.72351 1.00000
  Se5 Se 0.00689 0.00689 0.27649 1.00000
  Se6 Se 0.67509 0.67509 0.93798 1.00000
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