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KSrEr(BO3)2

Alexandria ALEX

Alex-ID: agm010909776 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KSrEr(BO3)2
Alex-ID
agm010909776
Elements
5
Sites
22
Space group
R-3 (#148)
Crystal system
trigonal
Volume
295.05
ų
Cell a
12.1671
Å
Cell b
12.1671
Å
Cell c
12.1671
Å
α angle
25.55
°
β angle
25.55
°
γ angle
25.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrEr(BO3)2
K
2.00 · 9.1%
Sr
2.00 · 9.1%
Er
2.00 · 9.1%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-3.2037
eV/atom
Corrected total energy
-171.3978
eV
Raw total energy
-162.9703
eV

Electronic Structure

Indirect band gap
3.8277
eV
Direct band gap
3.8277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_22_spg148

Decomposition

K3Er2(BO3)3 ErBO3 KSr4(BO3)3

Computed at

2024-05-26 20:18:21.250420

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: agm010909776).

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 agm010909776
data_agm010909776
_cell_length_a     12.16711
_cell_length_b     12.16711
_cell_length_c     12.16711
_cell_angle_alpha  25.55337
_cell_angle_beta   25.55337
_cell_angle_gamma  25.55337
_cell_volume       295.04597
_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 0.11020 0.11020 0.11020 1.00000
  K2 K 0.88980 0.88980 0.88980 1.00000
  Sr1 Sr 0.39985 0.39985 0.39985 1.00000
  Sr2 Sr 0.60015 0.60015 0.60015 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  B1 B 0.79236 0.79236 0.79236 1.00000
  B2 B 0.20764 0.20764 0.20764 1.00000
  B3 B 0.70540 0.70540 0.70540 1.00000
  B4 B 0.29460 0.29460 0.29460 1.00000
  O1 O 0.09133 0.64535 0.64066 1.00000
  O2 O 0.64066 0.09133 0.64535 1.00000
  O3 O 0.64535 0.64066 0.09133 1.00000
  O4 O 0.90867 0.35465 0.35934 1.00000
  O5 O 0.35934 0.90867 0.35465 1.00000
  O6 O 0.35465 0.35934 0.90867 1.00000
  O7 O 0.41383 0.79675 0.90630 1.00000
  O8 O 0.90630 0.41383 0.79675 1.00000
  O9 O 0.79675 0.90630 0.41383 1.00000
  O10 O 0.58617 0.20325 0.09370 1.00000
  O11 O 0.09370 0.58617 0.20325 1.00000
  O12 O 0.20325 0.09370 0.58617 1.00000
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