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KBaNd(BO3)2

Alexandria ALEX

Alex-ID: agm010907375 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
KBaNd(BO3)2
Alex-ID
agm010907375
Elements
5
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
165.57
ų
Cell a
6.9929
Å
Cell b
6.9929
Å
Cell c
6.9929
Å
α angle
46.72
°
β angle
46.72
°
γ angle
46.72
°

Composition

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

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1342
eV/atom
Corrected total energy
-85.3726
eV
Raw total energy
-81.1588
eV

Electronic Structure

Indirect band gap
3.5930
eV
Direct band gap
3.5930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E6_42_spg160

Decomposition

KBaNd(BO3)2

Computed at

2024-03-10 02:16:51.417255

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: agm010907375).

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 agm010907375
data_agm010907375
_cell_length_a     6.99289
_cell_length_b     6.99289
_cell_length_c     6.99289
_cell_angle_alpha  46.72049
_cell_angle_beta   46.72049
_cell_angle_gamma  46.72049
_cell_volume       165.57176
_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 0.78084 0.78084 0.78084 1.00000
  Ba1 Ba 0.20501 0.20501 0.20501 1.00000
  Nd1 Nd 0.00158 0.00158 0.00158 1.00000
  B1 B 0.41688 0.41688 0.41688 1.00000
  B2 B 0.58675 0.58675 0.58675 1.00000
  O1 O 0.27108 0.27108 0.70670 1.00000
  O2 O 0.27108 0.70670 0.27108 1.00000
  O3 O 0.70670 0.27108 0.27108 1.00000
  O4 O 0.73130 0.73130 0.29707 1.00000
  O5 O 0.73130 0.29707 0.73130 1.00000
  O6 O 0.29707 0.73130 0.73130 1.00000
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