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KSrBe2F8

Alexandria ALEX

Alex-ID: agm004875661 · Space group: R-3 (#148)

Basic Information

Formula
KSrBe2F8
Alex-ID
agm004875661
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
167.65
ų
Cell a
5.7580
Å
Cell b
5.7580
Å
Cell c
6.7190
Å
α angle
64.63
°
β angle
64.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrBe2F8
K
1.00 · 8.3%
Sr
1.00 · 8.3%
Be
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-3.3813
eV/atom
Corrected total energy
-62.1838
eV
Raw total energy
-62.1838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4632
Total magnetisation
1.0701
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

KBeF3 KF3 SrBeF4 BeF2

Computed at

2022-08-10 09:18:58.586190

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: agm004875661).

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 agm004875661
data_agm004875661
_cell_length_a     5.75797
_cell_length_b     5.75797
_cell_length_c     6.71902
_cell_angle_alpha  64.62869
_cell_angle_beta   64.62869
_cell_angle_gamma  60.00000
_cell_volume       167.65144
_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 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.23975 0.23975 0.28075 1.00000
  Be2 Be 0.76025 0.76025 0.71925 1.00000
  F1 F 0.15066 0.15066 0.54803 1.00000
  F2 F 0.51272 0.29145 0.19583 1.00000
  F3 F 0.84934 0.84934 0.45197 1.00000
  F4 F 0.00000 0.51272 0.19583 1.00000
  F5 F 1.00000 0.48728 0.80417 1.00000
  F6 F 0.29145 0.00000 0.19583 1.00000
  F7 F 0.70855 1.00000 0.80417 1.00000
  F8 F 0.48728 0.70855 0.80417 1.00000
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