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KLaBeF6

Alexandria ALEX

Alex-ID: agm066715445 · Space group: P2_1/m (#11)

Basic Information

Formula
KLaBeF6
Alex-ID
agm066715445
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
273.79
ų
Cell a
6.4091
Å
Cell b
6.2363
Å
Cell c
7.4164
Å
α angle
90.00
°
β angle
112.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaBeF6
K
2.00 · 11.1%
La
2.00 · 11.1%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-3.9140
eV/atom
Corrected total energy
-107.0110
eV
Raw total energy
-107.0110
eV

Electronic Structure

Indirect band gap
6.5502
eV
Direct band gap
6.5520
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD6_6_spg11

Decomposition

KBeF3 LaF3

Computed at

2025-01-30 19:10:32

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: agm066715445).

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 agm066715445
data_agm066715445
_cell_length_a     6.40910
_cell_length_b     6.23630
_cell_length_c     7.41637
_cell_angle_alpha  90.00000
_cell_angle_beta   112.53560
_cell_angle_gamma  90.00000
_cell_volume       273.79074
_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 0.42650 0.75000 0.29402 1.00000
  K2 K 0.57350 0.25000 0.70598 1.00000
  La1 La 0.11335 0.75000 0.68206 1.00000
  La2 La 0.88665 0.25000 0.31794 1.00000
  Be1 Be 0.74178 0.75000 0.97732 1.00000
  Be2 Be 0.25822 0.25000 0.02268 1.00000
  F1 F 0.73296 0.54924 0.10096 1.00000
  F2 F 0.26704 0.45076 0.89904 1.00000
  F3 F 0.26704 0.04924 0.89904 1.00000
  F4 F 0.73296 0.95076 0.10096 1.00000
  F5 F 0.96411 0.75000 0.93958 1.00000
  F6 F 0.03589 0.25000 0.06042 1.00000
  F7 F 0.80526 0.50186 0.53293 1.00000
  F8 F 0.19474 0.49814 0.46707 1.00000
  F9 F 0.19474 0.00186 0.46707 1.00000
  F10 F 0.80526 0.99814 0.53293 1.00000
  F11 F 0.53216 0.75000 0.77923 1.00000
  F12 F 0.46784 0.25000 0.22077 1.00000
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