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K2BeSnF6

Alexandria ALEX

Alex-ID: agm004956686 · Space group: P1 (#1)

Basic Information

Formula
K2BeSnF6
Alex-ID
agm004956686
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
177.00
ų
Cell a
6.4541
Å
Cell b
5.6407
Å
Cell c
6.7948
Å
α angle
57.96
°
β angle
57.66
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeSnF6
K
2.00 · 20.0%
Be
1.00 · 10.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-3.0697
eV/atom
Corrected total energy
-49.1537
eV
Raw total energy
-49.1537
eV

Electronic Structure

Indirect band gap
4.6410
eV
Direct band gap
4.7846
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_588_spg1

Decomposition

KSn2F5 KBeF3 K2BeF4

Computed at

2022-07-21 13:38:42.950160

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: agm004956686).

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 agm004956686
data_agm004956686
_cell_length_a     6.45408
_cell_length_b     5.64068
_cell_length_c     6.79485
_cell_angle_alpha  57.95727
_cell_angle_beta   57.65774
_cell_angle_gamma  71.70231
_cell_volume       176.99773
_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 0.53237 0.64175 0.32462 1.00000
  K2 K 0.12956 0.00811 0.83385 1.00000
  Be1 Be 0.27337 0.34065 0.16007 1.00000
  Sn1 Sn 0.82964 0.82093 0.54569 1.00000
  F1 F 0.41187 0.22782 0.32606 1.00000
  F2 F 0.19594 0.07151 0.19522 1.00000
  F3 F 0.03001 0.51421 0.25973 1.00000
  F4 F 0.44594 0.53775 0.86647 1.00000
  F5 F 0.74778 0.95770 0.81220 1.00000
  F6 F 0.06512 0.54117 0.69128 1.00000
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