Ca3MgAl2
Alexandria ALEXAlex-ID: agm005678085 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2604_spg14
Ca8Al3 CaMg2 CaAl2
2023-08-22 16:18:57.623270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678085).
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 agm005678085
data_agm005678085
_cell_length_a 9.95913
_cell_length_b 10.68542
_cell_length_c 7.24395
_cell_angle_alpha 90.00000
_cell_angle_beta 118.79406
_cell_angle_gamma 89.99999
_cell_volume 675.56878
_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 0.21155 0.88442 0.99612 1.00000
Ca2 Ca 0.28845 0.38442 0.50388 1.00000
Ca3 Ca 0.78845 0.11558 0.00388 1.00000
Ca4 Ca 0.71155 0.61558 0.49612 1.00000
Ca5 Ca 0.38341 0.44167 0.12056 1.00000
Ca6 Ca 0.11659 0.94167 0.37944 1.00000
Ca7 Ca 0.61659 0.55833 0.87944 1.00000
Ca8 Ca 0.88341 0.05833 0.62056 1.00000
Ca9 Ca 0.97581 0.63717 0.32173 1.00000
Ca10 Ca 0.52419 0.13717 0.17827 1.00000
Ca11 Ca 0.02419 0.36283 0.67827 1.00000
Ca12 Ca 0.47581 0.86283 0.82173 1.00000
Mg1 Mg 0.56324 0.87628 0.45750 1.00000
Mg2 Mg 0.93676 0.37628 0.04250 1.00000
Mg3 Mg 0.43676 0.12372 0.54250 1.00000
Mg4 Mg 0.06324 0.62372 0.95750 1.00000
Al1 Al 0.76175 0.86901 0.24976 1.00000
Al2 Al 0.73825 0.36901 0.25024 1.00000
Al3 Al 0.23825 0.13099 0.75024 1.00000
Al4 Al 0.26175 0.63099 0.74976 1.00000
Al5 Al 0.32748 0.67841 0.41174 1.00000
Al6 Al 0.17252 0.17841 0.08826 1.00000
Al7 Al 0.67252 0.32159 0.58826 1.00000
Al8 Al 0.82748 0.82159 0.91174 1.00000
