Navigation

HEAS Data Platform · Materials Science Database

KLa

Alexandria ALEX

Alex-ID: agm005443087 · Space group: Cm (#8)

Basic Information

Formula
KLa
Alex-ID
agm005443087
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
291.13
ų
Cell a
10.1077
Å
Cell b
10.1077
Å
Cell c
8.0707
Å
α angle
78.74
°
β angle
78.74
°
γ angle
21.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLa
K
3.00 · 50.0%
La
3.00 · 50.0%

Energy & Stability

Energy above hull
0.3324
eV/atom
Formation energy
0.3324
eV/atom
Corrected total energy
-16.0946
eV
Raw total energy
-16.0946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0782
eV
DOS at Fermi level
9.4212
Total magnetisation
-0.0029
μB

Additional Information

Prototype ID

AB_1532_spg8

Decomposition

La K

Computed at

2023-03-22 20:42:02.897023

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: agm005443087).

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 agm005443087
data_agm005443087
_cell_length_a     10.10773
_cell_length_b     10.10773
_cell_length_c     8.07069
_cell_angle_alpha  78.73603
_cell_angle_beta   78.73603
_cell_angle_gamma  21.11640
_cell_volume       291.13333
_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 0.02647 0.02647 0.94152 1.00000
  K2 K 0.36201 0.36201 0.29131 1.00000
  K3 K 0.35177 0.35177 0.77615 1.00000
  La1 La 0.68209 0.68209 0.59307 1.00000
  La2 La 0.06020 0.06020 0.42704 1.00000
  La3 La 0.68413 0.68413 0.13757 1.00000
Get direct link