CaB14Ru
Alexandria ALEXAlex-ID: agm005753450 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
B2Ru CaB6 B
2023-07-18 13:49:30.651500
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753450).
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 agm005753450
data_agm005753450
_cell_length_a 5.88510
_cell_length_b 7.38338
_cell_length_c 7.38338
_cell_angle_alpha 68.49499
_cell_angle_beta 66.51328
_cell_angle_gamma 66.51328
_cell_volume 261.50536
_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 0.38458 0.11542 1.00000
Ca2 Ca 0.75000 0.61542 0.88458 1.00000
B1 B 0.66609 0.37225 0.29558 1.00000
B2 B 0.33391 0.62775 0.70442 1.00000
B3 B 0.16609 0.79558 0.87225 1.00000
B4 B 0.83391 0.20442 0.12775 1.00000
B5 B 0.12487 0.24631 0.50394 1.00000
B6 B 0.87513 0.75369 0.49606 1.00000
B7 B 0.62487 0.00394 0.74631 1.00000
B8 B 0.37513 0.99606 0.25369 1.00000
B9 B 0.08573 0.08073 0.74781 1.00000
B10 B 0.91427 0.91927 0.25219 1.00000
B11 B 0.58573 0.24781 0.58073 1.00000
B12 B 0.41427 0.75219 0.41927 1.00000
B13 B 0.72132 0.60177 0.27818 1.00000
B14 B 0.60126 0.39823 0.72182 1.00000
B15 B 0.22132 0.77818 0.10177 1.00000
B16 B 0.10126 0.22182 0.89823 1.00000
B17 B 0.27868 0.39823 0.72182 1.00000
B18 B 0.39874 0.60177 0.27818 1.00000
B19 B 0.77868 0.22182 0.89823 1.00000
B20 B 0.89874 0.77818 0.10177 1.00000
B21 B 0.32519 0.96726 0.87391 1.00000
B22 B 0.16636 0.03274 0.12609 1.00000
B23 B 0.82519 0.37391 0.46726 1.00000
B24 B 0.66636 0.62609 0.53274 1.00000
B25 B 0.67481 0.03274 0.12609 1.00000
B26 B 0.83364 0.96726 0.87391 1.00000
B27 B 0.17481 0.62609 0.53274 1.00000
B28 B 0.33364 0.37391 0.46726 1.00000
Ru1 Ru 0.50000 0.00000 0.50000 1.00000
Ru2 Ru 0.00000 0.00000 0.50000 1.00000
