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KSrNd(BO2)6

Alexandria ALEX

Alex-ID: agm011047653 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
KSrNd(BO2)6
Alex-ID
agm011047653
Elements
5
Sites
21
Space group
R3 (#146)
Crystal system
trigonal
Volume
272.99
ų
Cell a
7.3505
Å
Cell b
7.3505
Å
Cell c
7.3505
Å
α angle
58.78
°
β angle
58.78
°
γ angle
58.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSrNd(BO2)6
K
1.00 · 4.8%
Sr
1.00 · 4.8%
Nd
1.00 · 4.8%
B
6.00 · 28.6%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
-3.0475
eV/atom
Corrected total energy
-171.1242
eV
Raw total energy
-162.6967
eV

Electronic Structure

Indirect band gap
5.0597
eV
Direct band gap
5.1138
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6E12_0_spg146

Decomposition

NdBO3 KSrB5O9

Computed at

2024-07-20 09:48:58.145519

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: agm011047653).

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 agm011047653
data_agm011047653
_cell_length_a     7.35046
_cell_length_b     7.35046
_cell_length_c     7.35046
_cell_angle_alpha  58.77979
_cell_angle_beta   58.77979
_cell_angle_gamma  58.77979
_cell_volume       272.99362
_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 0.78397 0.78397 0.78397 1.00000
  Sr1 Sr 0.19609 0.19609 0.19609 1.00000
  Nd1 Nd 0.99301 0.99301 0.99301 1.00000
  B1 B 0.60896 0.76837 0.37496 1.00000
  B2 B 0.37496 0.60896 0.76837 1.00000
  B3 B 0.76837 0.37496 0.60896 1.00000
  B4 B 0.36291 0.25522 0.63736 1.00000
  B5 B 0.63736 0.36291 0.25522 1.00000
  B6 B 0.25522 0.63736 0.36291 1.00000
  O1 O 0.18124 0.62961 0.94406 1.00000
  O2 O 0.94406 0.18124 0.62961 1.00000
  O3 O 0.62961 0.94406 0.18124 1.00000
  O4 O 0.84322 0.31259 0.10090 1.00000
  O5 O 0.10090 0.84322 0.31259 1.00000
  O6 O 0.31259 0.10090 0.84322 1.00000
  O7 O 0.78778 0.55980 0.40460 1.00000
  O8 O 0.40460 0.78778 0.55980 1.00000
  O9 O 0.55980 0.40460 0.78778 1.00000
  O10 O 0.20460 0.47290 0.57782 1.00000
  O11 O 0.57782 0.20460 0.47290 1.00000
  O12 O 0.47290 0.57782 0.20460 1.00000
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