Ca(BO2)3
Alexandria ALEXAlex-ID: agm003246765 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_45_spg14
Ca2B6O11 CaB4O7 CaO10
2021-12-18 11:17:05.741018
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246765).
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 agm003246765
data_agm003246765
_cell_length_a 10.21179
_cell_length_b 6.71183
_cell_length_c 6.81433
_cell_angle_alpha 62.71293
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 415.07966
_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
Ca1 Ca 0.07313 0.39555 0.79036 1.00000
Ca2 Ca 0.57313 0.60445 0.70964 1.00000
Ca3 Ca 0.92687 0.60445 0.20964 1.00000
Ca4 Ca 0.42687 0.39555 0.29036 1.00000
B1 B 0.38321 0.23241 0.90932 1.00000
B2 B 0.88321 0.76759 0.59068 1.00000
B3 B 0.61679 0.76759 0.09068 1.00000
B4 B 0.11679 0.23241 0.40932 1.00000
B5 B 0.42334 0.86169 0.26948 1.00000
B6 B 0.92334 0.13831 0.23052 1.00000
B7 B 0.57666 0.13831 0.73052 1.00000
B8 B 0.07666 0.86169 0.76948 1.00000
B9 B 0.22751 0.90929 0.03032 1.00000
B10 B 0.72751 0.09071 0.46968 1.00000
B11 B 0.77249 0.09071 0.96968 1.00000
B12 B 0.27249 0.90929 0.53032 1.00000
O1 O 0.37285 0.43394 0.93599 1.00000
O2 O 0.87285 0.56606 0.56401 1.00000
O3 O 0.62715 0.56606 0.06401 1.00000
O4 O 0.12715 0.43394 0.43599 1.00000
O5 O 0.25349 0.13449 0.90497 1.00000
O6 O 0.75349 0.86551 0.59503 1.00000
O7 O 0.74651 0.86551 0.09503 1.00000
O8 O 0.24651 0.13449 0.40497 1.00000
O9 O 0.45911 0.27272 0.70747 1.00000
O10 O 0.95911 0.72728 0.79253 1.00000
O11 O 0.54089 0.72728 0.29253 1.00000
O12 O 0.04089 0.27272 0.20747 1.00000
O13 O 0.45568 0.09838 0.11652 1.00000
O14 O 0.95568 0.90162 0.38348 1.00000
O15 O 0.54432 0.90162 0.88348 1.00000
O16 O 0.04432 0.09838 0.61652 1.00000
O17 O 0.31415 0.77179 0.18738 1.00000
O18 O 0.81415 0.22821 0.31262 1.00000
O19 O 0.68585 0.22821 0.81262 1.00000
O20 O 0.18585 0.77179 0.68738 1.00000
O21 O 0.38917 0.82546 0.49440 1.00000
O22 O 0.88917 0.17454 0.00560 1.00000
O23 O 0.61083 0.17454 0.50560 1.00000
O24 O 0.11083 0.82546 0.99440 1.00000
