CaNd2Se3
Alexandria ALEXAlex-ID: agm019730170 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_31_spg52
CaNd3Se4 CaSe
2025-04-15 04:34:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019730170).
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 agm019730170
data_agm019730170
_cell_length_a 5.95840
_cell_length_b 8.43981
_cell_length_c 12.69225
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 638.26481
_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 0.25000 0.87622 0.58329 1.00000
Ca2 Ca 0.25000 0.37622 0.91671 1.00000
Ca3 Ca 0.75000 0.62378 0.08329 1.00000
Ca4 Ca 0.75000 0.12378 0.41671 1.00000
Nd1 Nd 0.25000 0.87673 0.24744 1.00000
Nd2 Nd 0.25000 0.37673 0.25256 1.00000
Nd3 Nd 0.25000 0.87745 0.91737 1.00000
Nd4 Nd 0.25000 0.37745 0.58263 1.00000
Nd5 Nd 0.75000 0.62255 0.41737 1.00000
Nd6 Nd 0.75000 0.12255 0.08263 1.00000
Nd7 Nd 0.75000 0.62327 0.74744 1.00000
Nd8 Nd 0.75000 0.12327 0.75256 1.00000
Se1 Se 0.25000 0.62136 0.08142 1.00000
Se2 Se 0.25000 0.12136 0.41858 1.00000
Se3 Se 0.25000 0.63197 0.41967 1.00000
Se4 Se 0.25000 0.13197 0.08033 1.00000
Se5 Se 0.25000 0.62667 0.74986 1.00000
Se6 Se 0.25000 0.12667 0.75014 1.00000
Se7 Se 0.75000 0.87333 0.24986 1.00000
Se8 Se 0.75000 0.37333 0.25014 1.00000
Se9 Se 0.75000 0.86803 0.91967 1.00000
Se10 Se 0.75000 0.36803 0.58033 1.00000
Se11 Se 0.75000 0.87864 0.58142 1.00000
Se12 Se 0.75000 0.37864 0.91858 1.00000
