Ca(Pm3Nd)2
Alexandria ALEXAlex-ID: agm005683029 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1976_spg15
Pm2Nd Ca Pm
2023-07-06 14:26:25.882732
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683029).
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 agm005683029
data_agm005683029
_cell_length_a 6.40067
_cell_length_b 10.57422
_cell_length_c 11.13327
_cell_angle_alpha 121.77008
_cell_angle_beta 90.00599
_cell_angle_gamma 95.77078
_cell_volume 636.11979
_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 0.24999 0.00004 0.91616 1.00000
Ca2 Ca 0.75001 0.99996 0.08384 1.00000
Pm1 Pm 0.36462 0.66617 0.58417 1.00000
Pm2 Pm 0.14624 0.34221 0.25761 1.00000
Pm3 Pm 0.63538 0.33383 0.41583 1.00000
Pm4 Pm 0.85376 0.65779 0.74239 1.00000
Pm5 Pm 0.75002 0.00010 0.41968 1.00000
Pm6 Pm 0.86452 0.66616 0.08222 1.00000
Pm7 Pm 0.24998 0.99990 0.58032 1.00000
Pm8 Pm 0.13548 0.33384 0.91778 1.00000
Pm9 Pm 0.35362 0.65783 0.91548 1.00000
Pm10 Pm 0.25001 0.99994 0.25918 1.00000
Pm11 Pm 0.64638 0.34217 0.08452 1.00000
Pm12 Pm 0.74999 0.00006 0.74082 1.00000
Nd1 Nd 0.63861 0.33348 0.75132 1.00000
Nd2 Nd 0.13874 0.33343 0.58204 1.00000
Nd3 Nd 0.36139 0.66652 0.24868 1.00000
Nd4 Nd 0.86126 0.66657 0.41796 1.00000
Get direct link