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KSr3Be3B3O9F4

Alexandria ALEX

Alex-ID: agm010280938 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KSr3Be3B3O9F4
Alex-ID
agm010280938
Elements
6
Sites
23
Space group
R3m (#160)
Crystal system
trigonal
Volume
285.44
ų
Cell a
6.7965
Å
Cell b
6.7965
Å
Cell c
6.7965
Å
α angle
102.96
°
β angle
102.96
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSr3Be3B3O9F4
K
1.00 · 4.3%
Sr
3.00 · 13.0%
Be
3.00 · 13.0%
B
3.00 · 13.0%
O
9.00 · 39.1%
F
4.00 · 17.4%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-3.2897
eV/atom
Corrected total energy
-163.3512
eV
Raw total energy
-157.0306
eV

Electronic Structure

Indirect band gap
4.8351
eV
Direct band gap
4.9339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D3E4F9_0_spg160

Decomposition

K3Sr(BO2)5 SrBeB2O5 BeO SrF2

Computed at

2024-04-21 09:21:27.264014

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: agm010280938).

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 agm010280938
data_agm010280938
_cell_length_a     6.79646
_cell_length_b     6.79646
_cell_length_c     6.79646
_cell_angle_alpha  102.95622
_cell_angle_beta   102.95622
_cell_angle_gamma  102.95622
_cell_volume       285.43676
_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 0.72938 0.72938 0.72938 1.00000
  Sr1 Sr 0.51058 0.51058 0.11718 1.00000
  Sr2 Sr 0.51058 0.11718 0.51058 1.00000
  Sr3 Sr 0.11718 0.51058 0.51058 1.00000
  Be1 Be 0.93461 0.93461 0.21115 1.00000
  Be2 Be 0.93461 0.21115 0.93461 1.00000
  Be3 Be 0.21115 0.93461 0.93461 1.00000
  B1 B 0.06832 0.06832 0.60653 1.00000
  B2 B 0.06832 0.60653 0.06832 1.00000
  B3 B 0.60653 0.06832 0.06832 1.00000
  O1 O 0.69406 0.93763 0.16624 1.00000
  O2 O 0.93763 0.16624 0.69406 1.00000
  O3 O 0.16624 0.69406 0.93763 1.00000
  O4 O 0.93763 0.69406 0.16624 1.00000
  O5 O 0.69406 0.16624 0.93763 1.00000
  O6 O 0.16624 0.93763 0.69406 1.00000
  O7 O 0.10003 0.10003 0.41907 1.00000
  O8 O 0.10003 0.41907 0.10003 1.00000
  O9 O 0.41907 0.10003 0.10003 1.00000
  F1 F 0.43207 0.43207 0.72991 1.00000
  F2 F 0.43207 0.72991 0.43207 1.00000
  F3 F 0.72991 0.43207 0.43207 1.00000
  F4 F 0.02044 0.02044 0.02044 1.00000
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