CaErAl
Alexandria ALEXAlex-ID: agm003597657 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_545_spg164
ErAl Ca
2022-03-06 03:13:48.289170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003597657).
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 agm003597657
data_agm003597657
_cell_length_a 5.10976
_cell_length_b 5.10859
_cell_length_c 7.78822
_cell_angle_alpha 90.01454
_cell_angle_beta 90.02014
_cell_angle_gamma 60.00112
_cell_volume 176.06594
_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 0.66674 0.16666 0.36439 1.00000
Ca2 Ca 0.33326 0.83334 0.63561 1.00000
Er1 Er 0.66666 0.16670 0.90309 1.00000
Er2 Er 0.33334 0.83330 0.09691 1.00000
Al1 Al 0.00002 0.50001 0.82209 1.00000
Al2 Al 0.99998 0.49999 0.17791 1.00000
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