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KBaZr(BO3)2

Alexandria ALEX

Alex-ID: agm010911230 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
KBaZr(BO3)2
Alex-ID
agm010911230
Elements
5
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.31
ų
Cell a
11.9045
Å
Cell b
11.9045
Å
Cell c
11.9045
Å
α angle
26.70
°
β angle
26.70
°
γ angle
26.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaZr(BO3)2
K
2.00 · 9.1%
Ba
2.00 · 9.1%
Zr
2.00 · 9.1%
B
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-2.9566
eV/atom
Corrected total energy
-174.3995
eV
Raw total energy
-165.9720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
3.9228
Total magnetisation
1.9295
μB

Additional Information

Prototype ID

ABCD2E6_22_spg148

Decomposition

K3Ba(BO2)5 K2Zr(BO3)2 BaZr(BO3)2 BaZrO3 ZrB2

Computed at

2024-03-10 11:18:06.698471

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: agm010911230).

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 agm010911230
data_agm010911230
_cell_length_a     11.90448
_cell_length_b     11.90448
_cell_length_c     11.90448
_cell_angle_alpha  26.70036
_cell_angle_beta   26.70036
_cell_angle_gamma  26.70036
_cell_volume       300.30655
_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 0.38640 0.38640 0.38640 1.00000
  K2 K 0.61360 0.61360 0.61360 1.00000
  Ba1 Ba 0.10271 0.10271 0.10271 1.00000
  Ba2 Ba 0.89729 0.89729 0.89729 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  B1 B 0.70362 0.70362 0.70362 1.00000
  B2 B 0.29638 0.29638 0.29638 1.00000
  B3 B 0.79605 0.79605 0.79605 1.00000
  B4 B 0.20395 0.20395 0.20395 1.00000
  O1 O 0.84954 0.41134 0.84954 1.00000
  O2 O 0.41134 0.84954 0.84954 1.00000
  O3 O 0.84954 0.84954 0.41134 1.00000
  O4 O 0.15046 0.58866 0.15046 1.00000
  O5 O 0.58866 0.15046 0.15046 1.00000
  O6 O 0.15046 0.15046 0.58866 1.00000
  O7 O 0.64983 0.08783 0.64983 1.00000
  O8 O 0.08783 0.64983 0.64983 1.00000
  O9 O 0.64983 0.64983 0.08783 1.00000
  O10 O 0.35017 0.91217 0.35017 1.00000
  O11 O 0.91217 0.35017 0.35017 1.00000
  O12 O 0.35017 0.35017 0.91217 1.00000
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