Sr5NdZr2
Alexandria ALEXAlex-ID: agm012227016 · Space group: Pbam (#55)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_325_spg55
Sr Nd Zr
2024-06-01 22:15:14.742975
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012227016).
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 agm012227016
data_agm012227016
_cell_length_a 8.01371
_cell_length_b 12.65153
_cell_length_c 12.93960
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1311.89036
_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
Sr1 Sr 0.74399 0.27287 0.22851 1.00000
Sr2 Sr 0.74399 0.72713 0.77149 1.00000
Sr3 Sr 0.25601 0.77287 0.27149 1.00000
Sr4 Sr 0.25601 0.22713 0.72851 1.00000
Sr5 Sr 0.25601 0.72713 0.77149 1.00000
Sr6 Sr 0.25601 0.27287 0.22851 1.00000
Sr7 Sr 0.74399 0.22713 0.72851 1.00000
Sr8 Sr 0.74399 0.77287 0.27149 1.00000
Sr9 Sr 0.00000 0.02193 0.21714 1.00000
Sr10 Sr 0.00000 0.97807 0.78286 1.00000
Sr11 Sr 0.00000 0.52193 0.28286 1.00000
Sr12 Sr 0.00000 0.47807 0.71714 1.00000
Sr13 Sr 0.50000 0.02431 0.23068 1.00000
Sr14 Sr 0.50000 0.97569 0.76932 1.00000
Sr15 Sr 0.50000 0.52431 0.26932 1.00000
Sr16 Sr 0.50000 0.47569 0.73068 1.00000
Sr17 Sr 0.75010 0.00000 0.50000 1.00000
Sr18 Sr 0.24990 0.50000 0.00000 1.00000
Sr19 Sr 0.24990 0.00000 0.50000 1.00000
Sr20 Sr 0.75010 0.50000 0.00000 1.00000
Nd1 Nd 0.00000 0.19706 0.98203 1.00000
Nd2 Nd 0.00000 0.80294 0.01797 1.00000
Nd3 Nd 0.00000 0.69706 0.51797 1.00000
Nd4 Nd 0.00000 0.30294 0.48203 1.00000
Zr1 Zr 0.50000 0.29963 0.48300 1.00000
Zr2 Zr 0.50000 0.70037 0.51700 1.00000
Zr3 Zr 0.50000 0.79963 0.01700 1.00000
Zr4 Zr 0.50000 0.20037 0.98300 1.00000
Zr5 Zr 0.69006 0.50000 0.50000 1.00000
Zr6 Zr 0.30994 0.00000 0.00000 1.00000
Zr7 Zr 0.30994 0.50000 0.50000 1.00000
Zr8 Zr 0.69006 0.00000 0.00000 1.00000
