Ca2Nd5ZnIr2
Alexandria ALEXAlex-ID: agm034673711 · Space group: P4/mbm (#127)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D5_81_spg14
Ca5Zn3 CaNdZn2 Nd7Ir3 Ca
2024-11-14 05:41:01.035708
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034673711).
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 agm034673711
data_agm034673711
_cell_length_a 12.20212
_cell_length_b 12.20212
_cell_length_c 3.95315
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 588.59109
_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 0.68183 0.18183 0.00000 1.00000
Ca2 Ca 0.31817 0.81817 0.00000 1.00000
Ca3 Ca 0.18183 0.31817 0.00000 1.00000
Ca4 Ca 0.81817 0.68183 0.00000 1.00000
Nd1 Nd 0.20681 0.06421 0.50000 1.00000
Nd2 Nd 0.79319 0.93579 0.50000 1.00000
Nd3 Nd 0.06421 0.79319 0.50000 1.00000
Nd4 Nd 0.70681 0.43579 0.50000 1.00000
Nd5 Nd 0.93579 0.20681 0.50000 1.00000
Nd6 Nd 0.29319 0.56421 0.50000 1.00000
Nd7 Nd 0.56421 0.70681 0.50000 1.00000
Nd8 Nd 0.43579 0.29319 0.50000 1.00000
Nd9 Nd 0.50000 0.00000 0.50000 1.00000
Nd10 Nd 0.00000 0.50000 0.50000 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Zn2 Zn 0.50000 0.50000 0.00000 1.00000
Ir1 Ir 0.13079 0.63079 0.00000 1.00000
Ir2 Ir 0.86921 0.36921 0.00000 1.00000
Ir3 Ir 0.63079 0.86921 0.00000 1.00000
Ir4 Ir 0.36921 0.13079 0.00000 1.00000
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