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KCaLaF6

Alexandria ALEX

Alex-ID: agm076183394 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
KCaLaF6
Alex-ID
agm076183394
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
145.00
ų
Cell a
7.0115
Å
Cell b
7.0115
Å
Cell c
6.2099
Å
α angle
66.45
°
β angle
113.55
°
γ angle
148.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaLaF6
K
1.00 · 11.1%
Ca
1.00 · 11.1%
La
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-4.0709
eV/atom
Corrected total energy
-53.1935
eV
Raw total energy
-53.1935
eV

Electronic Structure

Indirect band gap
6.2341
eV
Direct band gap
6.3231
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

ABCD6_230_spg5

Decomposition

KLaF4 CaF2

Computed at

2025-01-14 13:33:22

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: agm076183394).

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 agm076183394
data_agm076183394
_cell_length_a     7.01148
_cell_length_b     7.01148
_cell_length_c     6.20986
_cell_angle_alpha  66.45035
_cell_angle_beta   113.54965
_cell_angle_gamma  148.52845
_cell_volume       145.00004
_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 0.36012 0.63988 0.14925 1.00000
  Ca1 Ca 0.02754 0.97246 0.86794 1.00000
  La1 La 0.66372 0.33628 0.50112 1.00000
  F1 F 0.50578 0.49422 0.61122 1.00000
  F2 F 0.25063 0.74937 0.40912 1.00000
  F3 F 0.84971 0.15029 0.80997 1.00000
  F4 F 0.02959 0.97041 0.27698 1.00000
  F5 F 0.60946 0.39054 0.07847 1.00000
  F6 F 0.17491 0.82509 0.76976 1.00000
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