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K5La4

Alexandria ALEX

Alex-ID: agm005504403 · Space group: I4/mmm (#139)

Basic Information

Formula
K5La4
Alex-ID
agm005504403
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
467.09
ų
Cell a
10.3409
Å
Cell b
10.3409
Å
Cell c
10.3409
Å
α angle
92.83
°
β angle
92.83
°
γ angle
154.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5La4
K
5.00 · 55.6%
La
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2903
eV/atom
Formation energy
0.2903
eV/atom
Corrected total energy
-22.6081
eV
Raw total energy
-22.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
13.1010
Total magnetisation
0.3784
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

La K

Computed at

2023-03-20 08:29:49.286090

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: agm005504403).

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 agm005504403
data_agm005504403
_cell_length_a     10.34091
_cell_length_b     10.34091
_cell_length_c     10.34091
_cell_angle_alpha  92.82916
_cell_angle_beta   92.82916
_cell_angle_gamma  154.32736
_cell_volume       467.09130
_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 0.67046 0.32954 0.00000 1.00000
  K3 K 0.32954 0.67046 0.00000 1.00000
  K4 K 0.32954 0.32954 0.65908 1.00000
  K5 K 0.67046 0.67046 0.34092 1.00000
  La1 La 0.62741 0.00000 0.62741 1.00000
  La2 La 0.37259 0.00000 0.37259 1.00000
  La3 La 0.00000 0.37259 0.37259 1.00000
  La4 La 0.00000 0.62741 0.62741 1.00000
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