Zr3(NpV)4
Alexandria ALEXAlex-ID: agm009478563 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C4_372_spg71
Zr Np V
2024-03-08 22:50:40.864149
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009478563).
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
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# CIF generated by HEAS from Alexandria entry agm009478563
data_agm009478563
_cell_length_a 2.90842
_cell_length_b 5.04677
_cell_length_c 14.93651
_cell_angle_alpha 109.29245
_cell_angle_beta 82.76771
_cell_angle_gamma 94.75781
_cell_volume 205.08210
_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 0.93279 0.53832 0.27394 1.00000
Zr2 Zr 0.06721 0.46168 0.72606 1.00000
Zr3 Zr 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.56581 0.57603 0.08417 1.00000
Np2 Np 0.43419 0.42397 0.91583 1.00000
Np3 Np 0.35129 0.86696 0.62455 1.00000
Np4 Np 0.64871 0.13304 0.37545 1.00000
V1 V 0.29446 0.98703 0.18548 1.00000
V2 V 0.78652 0.26986 0.52790 1.00000
V3 V 0.21348 0.73014 0.47210 1.00000
V4 V 0.70554 0.01297 0.81452 1.00000
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