CaCoB14
Alexandria ALEXAlex-ID: agm005755049 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
CaB6 CoB B
2023-07-18 13:50:08.529527
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755049).
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 agm005755049
data_agm005755049
_cell_length_a 5.83771
_cell_length_b 7.29938
_cell_length_c 7.29938
_cell_angle_alpha 69.32613
_cell_angle_beta 66.42953
_cell_angle_gamma 66.42952
_cell_volume 254.30347
_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 0.25000 0.38886 0.11114 1.00000
Ca2 Ca 0.75000 0.61114 0.88886 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.00000 0.00000 0.50000 1.00000
B1 B 0.66572 0.36974 0.29883 1.00000
B2 B 0.33428 0.63026 0.70117 1.00000
B3 B 0.16572 0.79883 0.86974 1.00000
B4 B 0.83428 0.20117 0.13026 1.00000
B5 B 0.13851 0.23091 0.49206 1.00000
B6 B 0.86149 0.76909 0.50794 1.00000
B7 B 0.63851 0.99206 0.73091 1.00000
B8 B 0.36149 0.00794 0.26909 1.00000
B9 B 0.08937 0.07692 0.74433 1.00000
B10 B 0.91063 0.92308 0.25567 1.00000
B11 B 0.58937 0.24433 0.57692 1.00000
B12 B 0.41063 0.75567 0.42308 1.00000
B13 B 0.71893 0.60345 0.28074 1.00000
B14 B 0.60313 0.39655 0.71926 1.00000
B15 B 0.21893 0.78074 0.10345 1.00000
B16 B 0.10313 0.21926 0.89655 1.00000
B17 B 0.28107 0.39655 0.71926 1.00000
B18 B 0.39687 0.60345 0.28074 1.00000
B19 B 0.78107 0.21926 0.89655 1.00000
B20 B 0.89687 0.78074 0.10345 1.00000
B21 B 0.32921 0.96550 0.87332 1.00000
B22 B 0.16803 0.03450 0.12668 1.00000
B23 B 0.82921 0.37332 0.46550 1.00000
B24 B 0.66803 0.62668 0.53450 1.00000
B25 B 0.67079 0.03450 0.12668 1.00000
B26 B 0.83197 0.96550 0.87332 1.00000
B27 B 0.17079 0.62668 0.53450 1.00000
B28 B 0.33197 0.37332 0.46550 1.00000
