Ca(BC3)4
Alexandria ALEXAlex-ID: agm071336744 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C12_286_spg141
CaB6 Ca(BC)2 C
2024-08-05 10:58:52.729759
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071336744).
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 agm071336744
data_agm071336744
_cell_length_a 10.06195
_cell_length_b 10.06195
_cell_length_c 10.06195
_cell_angle_alpha 150.02347
_cell_angle_beta 150.02347
_cell_angle_gamma 42.90695
_cell_volume 253.65956
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.75000 0.25000 0.50000 1.00000
B1 B 0.37500 0.82375 0.94875 1.00000
B2 B 0.37500 0.42625 0.55125 1.00000
B3 B 0.87500 0.42625 0.05125 1.00000
B4 B 0.87500 0.82375 0.44875 1.00000
B5 B 0.17625 0.62500 0.05125 1.00000
B6 B 0.57375 0.62500 0.44875 1.00000
B7 B 0.57375 0.12500 0.94875 1.00000
B8 B 0.17625 0.12500 0.55125 1.00000
C1 C 0.50386 0.71674 0.21288 1.00000
C2 C 0.24614 0.53326 0.28712 1.00000
C3 C 0.50386 0.29098 0.78712 1.00000
C4 C 0.24614 0.95902 0.71288 1.00000
C5 C 0.04098 0.75386 0.28712 1.00000
C6 C 0.70902 0.49614 0.21288 1.00000
C7 C 0.46674 0.75386 0.71288 1.00000
C8 C 0.28326 0.49614 0.78712 1.00000
C9 C 0.43790 0.80166 0.36376 1.00000
C10 C 0.31210 0.44834 0.13624 1.00000
C11 C 0.43790 0.07414 0.63624 1.00000
C12 C 0.31210 0.17586 0.86376 1.00000
C13 C 0.82414 0.68790 0.13624 1.00000
C14 C 0.92586 0.56210 0.36376 1.00000
C15 C 0.55166 0.68790 0.86376 1.00000
C16 C 0.19834 0.56210 0.63624 1.00000
C17 C 0.58068 0.92512 0.34444 1.00000
C18 C 0.16932 0.32488 0.15556 1.00000
C19 C 0.58068 0.23625 0.65556 1.00000
C20 C 0.16932 0.01375 0.84444 1.00000
C21 C 0.98625 0.83068 0.15556 1.00000
C22 C 0.76375 0.41932 0.34444 1.00000
C23 C 0.67512 0.83068 0.84444 1.00000
C24 C 0.07488 0.41932 0.65556 1.00000
