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K2Sr(BO3)2

Alexandria ALEX

Alex-ID: agm002199652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Sr(BO3)2
Alex-ID
agm002199652
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.67
ų
Cell a
5.6337
Å
Cell b
5.6337
Å
Cell c
7.3663
Å
α angle
67.52
°
β angle
67.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Sr(BO3)2
Sr
1.00 · 9.1%
K
2.00 · 18.2%
B
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-2.5214
eV/atom
Corrected total energy
-74.7339
eV
Raw total energy
-70.5202
eV

Electronic Structure

Indirect band gap
0.5738
eV
Direct band gap
0.7682
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

KBO2 K2O3 KO4 KSr4(BO3)3

Computed at

2018-07-14 10:09:58

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: agm002199652).

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 agm002199652
data_agm002199652
_cell_length_a     5.63371
_cell_length_b     5.63371
_cell_length_c     7.36629
_cell_angle_alpha  67.51769
_cell_angle_beta   67.51769
_cell_angle_gamma  60.00000
_cell_volume       181.66645
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  K1 K 0.80156 0.80156 0.59532 1.00000
  K2 K 0.19844 0.19844 0.40468 1.00000
  B1 B 0.58283 0.58283 0.25150 1.00000
  B2 B 0.41717 0.41717 0.74850 1.00000
  O1 O 0.72311 0.30212 0.25166 1.00000
  O2 O 0.69788 0.27689 0.74834 1.00000
  O3 O 0.27689 0.27689 0.74834 1.00000
  O4 O 0.27689 0.69788 0.74834 1.00000
  O5 O 0.30212 0.72311 0.25166 1.00000
  O6 O 0.72311 0.72311 0.25166 1.00000
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