ZrNp2C3
Alexandria ALEXAlex-ID: agm040261108 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Zr5NpC6 C Np
2025-04-13 13:55:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040261108).
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 agm040261108
data_agm040261108
_cell_length_a 11.39407
_cell_length_b 10.86837
_cell_length_c 5.98712
_cell_angle_alpha 79.30913
_cell_angle_beta 69.60391
_cell_angle_gamma 31.08696
_cell_volume 348.91169
_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 0.91666 0.91666 0.08334 1.00000
Zr2 Zr 0.33334 0.33334 0.16666 1.00000
Zr3 Zr 0.16666 0.16666 0.33334 1.00000
Zr4 Zr 0.08334 0.08334 0.91666 1.00000
Np1 Np 0.99983 0.99983 0.50017 1.00000
Np2 Np 0.41601 0.41601 0.58399 1.00000
Np3 Np 0.83399 0.83399 0.66601 1.00000
Np4 Np 0.25017 0.25017 0.74983 1.00000
Np5 Np 0.74983 0.74983 0.25017 1.00000
Np6 Np 0.66601 0.66601 0.83399 1.00000
Np7 Np 0.58399 0.58399 0.41601 1.00000
Np8 Np 0.50017 0.50017 0.99983 1.00000
C1 C 0.66418 0.16801 0.84225 1.00000
C2 C 0.16801 0.66418 0.32557 1.00000
C3 C 0.58582 0.08199 0.40775 1.00000
C4 C 0.08199 0.58582 0.92443 1.00000
C5 C 0.49317 0.00683 0.00683 1.00000
C6 C 0.00683 0.49317 0.49317 1.00000
C7 C 0.92443 0.40775 0.08199 1.00000
C8 C 0.40775 0.92443 0.58582 1.00000
C9 C 0.32557 0.84225 0.16801 1.00000
C10 C 0.84225 0.32557 0.66418 1.00000
C11 C 0.75683 0.24317 0.24317 1.00000
C12 C 0.24317 0.75683 0.75683 1.00000
