Nd8AsPt3I4
Alexandria ALEXAlex-ID: agm004716396 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Nd5Pt3 Nd2PtI Nd7Pt3 Nd2AsI2
2023-02-02 22:04:58.148397
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004716396).
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 agm004716396
data_agm004716396
_cell_length_a 8.64898
_cell_length_b 9.37689
_cell_length_c 8.64905
_cell_angle_alpha 117.47778
_cell_angle_beta 119.99973
_cell_angle_gamma 90.00000
_cell_volume 514.07131
_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
Nd1 Nd 0.23503 0.69128 0.95643 1.00000
Nd2 Nd 0.23500 0.69126 0.47001 1.00000
Nd3 Nd 0.27185 0.31571 0.54369 1.00000
Nd4 Nd 0.72139 0.69128 0.95643 1.00000
Nd5 Nd 0.27861 0.30872 0.04357 1.00000
Nd6 Nd 0.72815 0.68429 0.45631 1.00000
Nd7 Nd 0.76500 0.30874 0.52999 1.00000
Nd8 Nd 0.76497 0.30872 0.04357 1.00000
As1 As 0.00000 0.50000 0.00000 1.00000
Pt1 Pt 0.50000 0.50000 0.00000 1.00000
Pt2 Pt 0.50000 0.50000 0.50000 1.00000
Pt3 Pt 0.00000 0.50000 0.50000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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