CaMgB14
Alexandria ALEXAlex-ID: agm005754586 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_1_spg74
MgB7 B CaB6
2023-07-18 13:55:02.646405
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754586).
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 agm005754586
data_agm005754586
_cell_length_a 5.94239
_cell_length_b 7.37185
_cell_length_c 7.37185
_cell_angle_alpha 68.21988
_cell_angle_beta 66.23128
_cell_angle_gamma 66.23128
_cell_volume 261.95202
_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 0.38909 0.11091 1.00000
Ca2 Ca 0.75000 0.61091 0.88909 1.00000
Mg1 Mg 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.50000 1.00000
B1 B 0.66534 0.36161 0.30771 1.00000
B2 B 0.33466 0.63839 0.69229 1.00000
B3 B 0.16534 0.80771 0.86161 1.00000
B4 B 0.83466 0.19229 0.13839 1.00000
B5 B 0.13669 0.23977 0.48684 1.00000
B6 B 0.86331 0.76023 0.51316 1.00000
B7 B 0.63669 0.98684 0.73977 1.00000
B8 B 0.36331 0.01316 0.26023 1.00000
B9 B 0.08271 0.08905 0.74553 1.00000
B10 B 0.91729 0.91095 0.25447 1.00000
B11 B 0.58271 0.24553 0.58905 1.00000
B12 B 0.41729 0.75447 0.41095 1.00000
B13 B 0.71786 0.60111 0.27910 1.00000
B14 B 0.59808 0.39889 0.72090 1.00000
B15 B 0.21786 0.77910 0.10111 1.00000
B16 B 0.09808 0.22090 0.89889 1.00000
B17 B 0.28214 0.39889 0.72090 1.00000
B18 B 0.40192 0.60111 0.27910 1.00000
B19 B 0.78214 0.22090 0.89889 1.00000
B20 B 0.90192 0.77910 0.10111 1.00000
B21 B 0.32495 0.96840 0.87748 1.00000
B22 B 0.17082 0.03160 0.12252 1.00000
B23 B 0.82495 0.37748 0.46840 1.00000
B24 B 0.67082 0.62252 0.53160 1.00000
B25 B 0.67505 0.03160 0.12252 1.00000
B26 B 0.82918 0.96840 0.87748 1.00000
B27 B 0.17505 0.62252 0.53160 1.00000
B28 B 0.32918 0.37748 0.46840 1.00000
