KBa(B3O5)3
Alexandria ALEXAlex-ID: agm009043124 · Space group: R3c (#161)
Basic Information
Formula
KBa(B3O5)3
Alex-ID
agm009043124
Elements
4
Sites
52
Space group
R3c (#161)
Crystal system
trigonal
Volume
691.19
ų
Cell a
8.9396
Å
Cell b
8.9396
Å
Cell c
8.9396
Å
α angle
81.13
°
β angle
81.13
°
γ angle
81.13
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBa(B3O5)3
K
2.00 · 3.8%
Ba
2.00 · 3.8%
B
18.00 · 34.6%
O
30.00 · 57.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.9349
eV/atom
Corrected total energy
-427.6024
eV
Raw total energy
-406.5337
eV
Electronic Structure
Indirect band gap
5.3228
eV
Direct band gap
5.3316
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB
Additional Information
Prototype ID
ABC9D15_0_spg167
Decomposition
KBa(B3O5)3
Computed at
2024-08-25 12:53:45.551844
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: agm009043124).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009043124
data_agm009043124
_cell_length_a 8.93956
_cell_length_b 8.93956
_cell_length_c 8.93956
_cell_angle_alpha 81.13346
_cell_angle_beta 81.13346
_cell_angle_gamma 81.13346
_cell_volume 691.19110
_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 0.28748 0.28748 0.28748 1.00000
K2 K 0.78748 0.78748 0.78748 1.00000
Ba1 Ba 0.52078 0.52078 0.52078 1.00000
Ba2 Ba 0.02078 0.02078 0.02078 1.00000
B1 B 0.16372 0.72076 0.27594 1.00000
B2 B 0.72076 0.27594 0.16372 1.00000
B3 B 0.27594 0.16372 0.72076 1.00000
B4 B 0.77594 0.22076 0.66372 1.00000
B5 B 0.88684 0.72592 0.37408 1.00000
B6 B 0.72592 0.37408 0.88684 1.00000
B7 B 0.37408 0.88684 0.72592 1.00000
B8 B 0.87408 0.22592 0.38684 1.00000
B9 B 0.22592 0.38684 0.87408 1.00000
B10 B 0.38684 0.87408 0.22592 1.00000
B11 B 0.07276 0.69365 0.55180 1.00000
B12 B 0.69365 0.55180 0.07276 1.00000
B13 B 0.55180 0.07276 0.69365 1.00000
B14 B 0.05180 0.19365 0.57276 1.00000
B15 B 0.19365 0.57276 0.05180 1.00000
B16 B 0.57276 0.05180 0.19365 1.00000
B17 B 0.22076 0.66372 0.77594 1.00000
B18 B 0.66372 0.77594 0.22076 1.00000
O1 O 0.35551 0.74155 0.70965 1.00000
O2 O 0.20965 0.24155 0.85551 1.00000
O3 O 0.85551 0.20965 0.24155 1.00000
O4 O 0.24155 0.85551 0.20965 1.00000
O5 O 0.49806 0.75920 0.27125 1.00000
O6 O 0.70965 0.35551 0.74155 1.00000
O7 O 0.75920 0.27125 0.49806 1.00000
O8 O 0.25920 0.99806 0.77125 1.00000
O9 O 0.77125 0.25920 0.99806 1.00000
O10 O 0.99806 0.77125 0.25920 1.00000
O11 O 0.71417 0.69656 0.08675 1.00000
O12 O 0.08675 0.71417 0.69656 1.00000
O13 O 0.69656 0.08675 0.71417 1.00000
O14 O 0.19656 0.21417 0.58675 1.00000
O15 O 0.58675 0.19656 0.21417 1.00000
O16 O 0.21417 0.58675 0.19656 1.00000
O17 O 0.19168 0.67622 0.43694 1.00000
O18 O 0.67622 0.43694 0.19168 1.00000
O19 O 0.43694 0.19168 0.67622 1.00000
O20 O 0.93694 0.17622 0.69168 1.00000
O21 O 0.17622 0.69168 0.93694 1.00000
O22 O 0.69168 0.93694 0.17622 1.00000
O23 O 0.92222 0.69444 0.52350 1.00000
O24 O 0.69444 0.52350 0.92222 1.00000
O25 O 0.52350 0.92222 0.69444 1.00000
O26 O 0.02350 0.19444 0.42222 1.00000
O27 O 0.19444 0.42222 0.02350 1.00000
O28 O 0.42222 0.02350 0.19444 1.00000
O29 O 0.27125 0.49806 0.75920 1.00000
O30 O 0.74155 0.70965 0.35551 1.00000
