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KLaF4

Alexandria ALEX

Alex-ID: agm005274367 · Space group: Cm (#8)

Basic Information

Formula
KLaF4
Alex-ID
agm005274367
Elements
3
Sites
18
Space group
Cm (#8)
Crystal system
monoclinic
Volume
287.30
ų
Cell a
6.6211
Å
Cell b
7.6004
Å
Cell c
7.6004
Å
α angle
60.27
°
β angle
115.72
°
γ angle
115.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaF4
K
3.00 · 16.7%
La
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-4.0368
eV/atom
Corrected total energy
-107.7984
eV
Raw total energy
-107.7984
eV

Electronic Structure

Indirect band gap
6.1947
eV
Direct band gap
6.2012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_340_spg1

Decomposition

KLaF4

Computed at

2024-10-04 09:28:16

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: agm005274367).

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 agm005274367
data_agm005274367
_cell_length_a     6.62109
_cell_length_b     7.60038
_cell_length_c     7.60038
_cell_angle_alpha  60.27276
_cell_angle_beta   115.71775
_cell_angle_gamma  115.71775
_cell_volume       287.30138
_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 0.34362 0.07692 0.57692 1.00000
  K2 K 0.33234 0.59099 0.09099 1.00000
  K3 K 0.67027 0.91655 0.41655 1.00000
  La1 La 0.99993 0.00025 0.00011 1.00000
  La2 La 0.99993 0.50011 0.50025 1.00000
  La3 La 0.66352 0.41604 0.91604 1.00000
  F1 F 0.23082 0.75193 0.25193 1.00000
  F2 F 0.24513 0.24363 0.74363 1.00000
  F3 F 0.77576 0.13487 0.63487 1.00000
  F4 F 0.74403 0.62808 0.12808 1.00000
  F5 F 0.00424 0.86765 0.36765 1.00000
  F6 F 0.00311 0.37600 0.87600 1.00000
  F7 F 0.64191 0.49277 0.54908 1.00000
  F8 F 0.64191 0.04908 0.99277 1.00000
  F9 F 0.39901 0.20748 0.14893 1.00000
  F10 F 0.39901 0.64893 0.70748 1.00000
  F11 F 0.95262 0.76816 0.83056 1.00000
  F12 F 0.95262 0.33056 0.26816 1.00000
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