Ca(NdSm)4
Alexandria ALEXAlex-ID: agm006046830 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_320_spg2
Nd3Sm5 Ca Nd
2023-08-10 23:45:53.384844
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006046830).
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 agm006046830
data_agm006046830
_cell_length_a 11.02805
_cell_length_b 9.72622
_cell_length_c 11.03494
_cell_angle_alpha 104.68119
_cell_angle_beta 86.72413
_cell_angle_gamma 145.03610
_cell_volume 631.47900
_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 0.44620 0.36184 0.69423 1.00000
Ca2 Ca 0.55380 0.63816 0.30577 1.00000
Nd1 Nd 0.22030 0.79917 0.46856 1.00000
Nd2 Nd 0.33174 0.07997 0.08047 1.00000
Nd3 Nd 0.89317 0.98315 0.64137 1.00000
Nd4 Nd 0.99719 0.24994 0.24825 1.00000
Nd5 Nd 0.00281 0.75006 0.75175 1.00000
Nd6 Nd 0.10683 0.01685 0.35863 1.00000
Nd7 Nd 0.66826 0.92003 0.91953 1.00000
Nd8 Nd 0.77970 0.20083 0.53144 1.00000
Sm1 Sm 0.11024 0.52651 0.86205 1.00000
Sm2 Sm 0.44200 0.86481 0.19203 1.00000
Sm3 Sm 0.32694 0.58439 0.58612 1.00000
Sm4 Sm 0.21355 0.29914 0.97147 1.00000
Sm5 Sm 0.67306 0.41561 0.41388 1.00000
Sm6 Sm 0.78645 0.70086 0.02853 1.00000
Sm7 Sm 0.88976 0.47349 0.13795 1.00000
Sm8 Sm 0.55800 0.13519 0.80797 1.00000
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