ZrNp2(ScP2)3
Alexandria ALEXAlex-ID: agm047506459 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Zr2Np3ScP6 ZrNp4P5 ZrSc7P8
2025-02-06 09:18:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047506459).
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 agm047506459
data_agm047506459
_cell_length_a 6.63138
_cell_length_b 6.63138
_cell_length_c 6.57649
_cell_angle_alpha 80.32848
_cell_angle_beta 99.67152
_cell_angle_gamma 59.98440
_cell_volume 235.85128
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.33363 0.33363 0.00000 1.00000
Np2 Np 0.66637 0.66637 0.00000 1.00000
Sc1 Sc 0.16672 0.16672 0.50000 1.00000
Sc2 Sc 0.83328 0.83328 0.50000 1.00000
Sc3 Sc 0.50000 0.50000 0.50000 1.00000
P1 P 0.41399 0.91499 0.25581 1.00000
P2 P 0.24270 0.75730 0.74257 1.00000
P3 P 0.58601 0.08501 0.74419 1.00000
P4 P 0.08501 0.58601 0.25581 1.00000
P5 P 0.75730 0.24270 0.25743 1.00000
P6 P 0.91499 0.41399 0.74419 1.00000
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