Ca7LaEr2
Alexandria ALEXAlex-ID: agm012944155 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_330_spg12
LaEr2 Ca
2024-05-28 13:48:03.341762
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012944155).
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
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# CIF generated by HEAS from Alexandria entry agm012944155
data_agm012944155
_cell_length_a 9.20282
_cell_length_b 9.20282
_cell_length_c 12.28995
_cell_angle_alpha 71.48096
_cell_angle_beta 71.48096
_cell_angle_gamma 23.09786
_cell_volume 386.27954
_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 0.71368 0.71368 0.37605 1.00000
Ca2 Ca 0.28632 0.28632 0.62395 1.00000
Ca3 Ca 0.89119 0.89119 0.80073 1.00000
Ca4 Ca 0.10881 0.10881 0.19927 1.00000
Ca5 Ca 0.58963 0.58963 0.71043 1.00000
Ca6 Ca 0.41037 0.41037 0.28957 1.00000
Ca7 Ca 0.00000 0.00000 0.50000 1.00000
La1 La 0.00000 0.00000 0.00000 1.00000
Er1 Er 0.31027 0.31027 0.07001 1.00000
Er2 Er 0.68973 0.68973 0.92999 1.00000
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