CaNd7Er2
Alexandria ALEXAlex-ID: agm005865249 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_313_spg2
NdEr2 Ca Nd
2023-07-25 15:12:42.798226
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005865249).
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 agm005865249
data_agm005865249
_cell_length_a 6.33841
_cell_length_b 9.69159
_cell_length_c 9.70071
_cell_angle_alpha 141.97044
_cell_angle_beta 108.86069
_cell_angle_gamma 77.59207
_cell_volume 346.59912
_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 0.00000 0.00000 0.00000 1.00000
Nd1 Nd 0.00027 0.60620 0.40081 1.00000
Nd2 Nd 0.99973 0.39380 0.59919 1.00000
Nd3 Nd 0.49954 0.69054 0.79352 1.00000
Nd4 Nd 0.50046 0.30946 0.20648 1.00000
Nd5 Nd 0.00262 0.79817 0.20347 1.00000
Nd6 Nd 0.99738 0.20183 0.79653 1.00000
Nd7 Nd 0.50000 0.50000 0.00000 1.00000
Er1 Er 0.49300 0.90051 0.59624 1.00000
Er2 Er 0.50700 0.09949 0.40376 1.00000
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