CaNd2Sm3
Alexandria ALEXAlex-ID: agm005693015 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1028_spg15
Nd3Sm5 Ca Nd
2023-08-29 12:03:38.859814
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693015).
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 agm005693015
data_agm005693015
_cell_length_a 7.31953
_cell_length_b 6.36690
_cell_length_c 12.18410
_cell_angle_alpha 110.46626
_cell_angle_beta 89.98411
_cell_angle_gamma 125.08124
_cell_volume 420.15391
_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 0.12538 0.00019 0.25012 1.00000
Ca2 Ca 0.87462 0.99981 0.74988 1.00000
Nd1 Nd 0.21239 0.67419 0.42460 1.00000
Nd2 Nd 0.46168 0.67395 0.92434 1.00000
Nd3 Nd 0.53832 0.32605 0.07566 1.00000
Nd4 Nd 0.78761 0.32581 0.57540 1.00000
Sm1 Sm 0.37484 0.99997 0.75019 1.00000
Sm2 Sm 0.62516 0.00003 0.24981 1.00000
Sm3 Sm 0.95697 0.66396 0.91385 1.00000
Sm4 Sm 0.29294 0.33600 0.58627 1.00000
Sm5 Sm 0.70706 0.66400 0.41373 1.00000
Sm6 Sm 0.04303 0.33604 0.08615 1.00000
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