CaBeB14
Alexandria ALEXAlex-ID: agm005754289 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
CaBeB14
2023-07-18 14:09:35.647627
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754289).
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 agm005754289
data_agm005754289
_cell_length_a 5.75976
_cell_length_b 7.22310
_cell_length_c 7.22310
_cell_angle_alpha 69.58816
_cell_angle_beta 66.50280
_cell_angle_gamma 66.50280
_cell_volume 246.21556
_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 0.39102 0.10898 1.00000
Ca2 Ca 0.75000 0.60898 0.89102 1.00000
Be1 Be 0.50000 0.00000 0.50000 1.00000
Be2 Be 0.00000 0.00000 0.50000 1.00000
B1 B 0.66553 0.36597 0.30298 1.00000
B2 B 0.33447 0.63403 0.69702 1.00000
B3 B 0.16553 0.80298 0.86597 1.00000
B4 B 0.83447 0.19702 0.13403 1.00000
B5 B 0.15556 0.20957 0.47932 1.00000
B6 B 0.84444 0.79043 0.52068 1.00000
B7 B 0.65556 0.97932 0.70957 1.00000
B8 B 0.34444 0.02068 0.29043 1.00000
B9 B 0.08998 0.07812 0.74192 1.00000
B10 B 0.91002 0.92188 0.25808 1.00000
B11 B 0.58998 0.24192 0.57812 1.00000
B12 B 0.41002 0.75808 0.42188 1.00000
B13 B 0.71946 0.60261 0.28145 1.00000
B14 B 0.60352 0.39739 0.71855 1.00000
B15 B 0.21946 0.78145 0.10261 1.00000
B16 B 0.10352 0.21855 0.89739 1.00000
B17 B 0.28054 0.39739 0.71855 1.00000
B18 B 0.39648 0.60261 0.28145 1.00000
B19 B 0.78054 0.21855 0.89739 1.00000
B20 B 0.89648 0.78145 0.10261 1.00000
B21 B 0.33441 0.96635 0.87232 1.00000
B22 B 0.17308 0.03365 0.12768 1.00000
B23 B 0.83441 0.37232 0.46635 1.00000
B24 B 0.67308 0.62768 0.53365 1.00000
B25 B 0.66559 0.03365 0.12768 1.00000
B26 B 0.82692 0.96635 0.87232 1.00000
B27 B 0.16559 0.62768 0.53365 1.00000
B28 B 0.32692 0.37232 0.46635 1.00000
