KBe(BO2)3
Alexandria ALEXAlex-ID: agm021991900 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_44_spg33
K2B4O7 KBe4(BO3)3 K5B19O31
2024-09-25 17:28:11.597025
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021991900).
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
@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…
# CIF generated by HEAS from Alexandria entry agm021991900
data_agm021991900
_cell_length_a 4.58136
_cell_length_b 9.43616
_cell_length_c 12.26482
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 530.21366
_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 0.24301 0.14199 0.58529 1.00000
K2 K 0.74301 0.85801 0.41471 1.00000
K3 K 0.74301 0.35801 0.08529 1.00000
K4 K 0.24301 0.64199 0.91471 1.00000
Be1 Be 0.83313 0.40918 0.53670 1.00000
Be2 Be 0.33313 0.59082 0.46330 1.00000
Be3 Be 0.33313 0.09082 0.03670 1.00000
Be4 Be 0.83313 0.90918 0.96330 1.00000
B1 B 0.87944 0.41272 0.74602 1.00000
B2 B 0.37944 0.58728 0.25398 1.00000
B3 B 0.37944 0.08728 0.24602 1.00000
B4 B 0.87944 0.91272 0.75398 1.00000
B5 B 0.50135 0.06498 0.83403 1.00000
B6 B 0.00135 0.93502 0.16597 1.00000
B7 B 0.00135 0.43502 0.33403 1.00000
B8 B 0.50135 0.56498 0.66597 1.00000
B9 B 0.16744 0.25851 0.88269 1.00000
B10 B 0.66744 0.74149 0.11731 1.00000
B11 B 0.66744 0.24149 0.38269 1.00000
B12 B 0.16744 0.75851 0.61731 1.00000
O1 O 0.99418 0.37868 0.64993 1.00000
O2 O 0.49418 0.62132 0.35007 1.00000
O3 O 0.49418 0.12132 0.14993 1.00000
O4 O 0.99418 0.87868 0.85007 1.00000
O5 O 0.64050 0.00624 0.74384 1.00000
O6 O 0.14050 0.99376 0.25616 1.00000
O7 O 0.14050 0.49376 0.24384 1.00000
O8 O 0.64050 0.50624 0.75616 1.00000
O9 O 0.56114 0.02759 0.93950 1.00000
O10 O 0.06114 0.97241 0.06050 1.00000
O11 O 0.06114 0.47241 0.43950 1.00000
O12 O 0.56114 0.52759 0.56050 1.00000
O13 O 0.30265 0.17124 0.80532 1.00000
O14 O 0.80265 0.82876 0.19468 1.00000
O15 O 0.80265 0.32876 0.30532 1.00000
O16 O 0.30265 0.67124 0.69468 1.00000
O17 O 0.70840 0.26026 0.48999 1.00000
O18 O 0.20840 0.73974 0.51001 1.00000
O19 O 0.20840 0.23974 0.98999 1.00000
O20 O 0.70840 0.76026 0.01001 1.00000
O21 O 0.98252 0.86805 0.65156 1.00000
O22 O 0.48252 0.13195 0.34844 1.00000
O23 O 0.48252 0.63195 0.15156 1.00000
O24 O 0.98252 0.36805 0.84844 1.00000
