Navigation

HEAS Data Platform · Materials Science Database

KLa(SeO4)2

Alexandria ALEX

Alex-ID: agm064097644 · Space group: P-1 (#2)

Basic Information

Formula
KLa(SeO4)2
Alex-ID
agm064097644
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
213.07
ų
Cell a
4.6680
Å
Cell b
5.6105
Å
Cell c
9.0207
Å
α angle
89.58
°
β angle
90.84
°
γ angle
115.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa(SeO4)2
K
1.00 · 8.3%
La
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-2.0172
eV/atom
Corrected total energy
-76.8834
eV
Raw total energy
-71.2651
eV

Electronic Structure

Indirect band gap
3.6410
eV
Direct band gap
3.7396
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KLa(SeO4)2

Computed at

2024-12-09 08:30:51

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: agm064097644).

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 agm064097644
data_agm064097644
_cell_length_a     4.66798
_cell_length_b     5.61047
_cell_length_c     9.02068
_cell_angle_alpha  89.57514
_cell_angle_beta   90.84499
_cell_angle_gamma  115.58084
_cell_volume       213.06669
_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 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.78710 0.37598 0.76642 1.00000
  Se2 Se 0.21290 0.62402 0.23358 1.00000
  O1 O 0.88478 0.67498 0.21117 1.00000
  O2 O 0.42466 0.80425 0.08700 1.00000
  O3 O 0.12371 0.30261 0.20828 1.00000
  O4 O 0.11522 0.32502 0.78883 1.00000
  O5 O 0.57534 0.19575 0.91300 1.00000
  O6 O 0.87629 0.69739 0.79172 1.00000
  O7 O 0.37128 0.72740 0.39821 1.00000
  O8 O 0.62872 0.27260 0.60179 1.00000
Get direct link