Ca2NdSn3
Alexandria ALEXAlex-ID: agm019794094 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_6693_spg12
NdSn CaSn
2025-04-13 14:01:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019794094).
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 agm019794094
data_agm019794094
_cell_length_a 6.70774
_cell_length_b 6.70774
_cell_length_c 17.24773
_cell_angle_alpha 79.45997
_cell_angle_beta 100.54003
_cell_angle_gamma 115.45720
_cell_volume 684.09776
_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 0.60472 0.39528 0.76315 1.00000
Ca2 Ca 0.12358 0.87642 0.75153 1.00000
Ca3 Ca 0.61162 0.38838 0.09139 1.00000
Ca4 Ca 0.10081 0.89919 0.42801 1.00000
Ca5 Ca 0.89919 0.10081 0.57199 1.00000
Ca6 Ca 0.38838 0.61162 0.90861 1.00000
Ca7 Ca 0.87642 0.12358 0.24847 1.00000
Ca8 Ca 0.39528 0.60472 0.23685 1.00000
Nd1 Nd 0.62508 0.37492 0.41858 1.00000
Nd2 Nd 0.11294 0.88706 0.09418 1.00000
Nd3 Nd 0.88706 0.11294 0.90582 1.00000
Nd4 Nd 0.37492 0.62508 0.58142 1.00000
Sn1 Sn 0.89889 0.61243 0.92791 1.00000
Sn2 Sn 0.41693 0.13730 0.59304 1.00000
Sn3 Sn 0.86270 0.58307 0.59304 1.00000
Sn4 Sn 0.38757 0.10111 0.92791 1.00000
Sn5 Sn 0.90917 0.62740 0.26218 1.00000
Sn6 Sn 0.37260 0.09083 0.26218 1.00000
Sn7 Sn 0.62740 0.90917 0.73782 1.00000
Sn8 Sn 0.09083 0.37260 0.73782 1.00000
Sn9 Sn 0.61243 0.89889 0.07209 1.00000
Sn10 Sn 0.13730 0.41693 0.40696 1.00000
Sn11 Sn 0.58307 0.86270 0.40696 1.00000
Sn12 Sn 0.10111 0.38757 0.07209 1.00000
