Th4Zr8Ni15P16
Alexandria ALEXAlex-ID: agm019062886 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B8C15D16_0_spg6
Th(NiP)2 Zr2NiP2 Th5Zr3(Ni4P3)4 Zr2(NiP)3
2024-12-11 22:21:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019062886).
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 agm019062886
data_agm019062886
_cell_length_a 9.11991
_cell_length_b 3.82778
_cell_length_c 19.10922
_cell_angle_alpha 90.00000
_cell_angle_beta 97.44968
_cell_angle_gamma 90.00000
_cell_volume 661.45321
_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
Th1 Th 0.63112 0.00000 0.37616 1.00000
Th2 Th 0.64087 0.00000 0.87888 1.00000
Th3 Th 0.38296 0.50000 0.12924 1.00000
Th4 Th 0.36093 0.50000 0.62109 1.00000
Zr1 Zr 0.87821 0.00000 0.05225 1.00000
Zr2 Zr 0.86975 0.00000 0.55182 1.00000
Zr3 Zr 0.12203 0.50000 0.44704 1.00000
Zr4 Zr 0.13437 0.50000 0.95031 1.00000
Zr5 Zr 0.84245 0.00000 0.22515 1.00000
Zr6 Zr 0.86072 0.00000 0.72811 1.00000
Zr7 Zr 0.13508 0.50000 0.27239 1.00000
Zr8 Zr 0.14247 0.50000 0.77275 1.00000
Ni1 Ni 0.11536 0.00000 0.15854 1.00000
Ni2 Ni 0.11900 0.00000 0.65665 1.00000
Ni3 Ni 0.87581 0.50000 0.34272 1.00000
Ni4 Ni 0.88445 0.50000 0.84361 1.00000
Ni5 Ni 0.38768 0.00000 0.49152 1.00000
Ni6 Ni 0.39524 0.00000 0.99056 1.00000
Ni7 Ni 0.61437 0.50000 0.00638 1.00000
Ni8 Ni 0.60562 0.50000 0.50866 1.00000
Ni9 Ni 0.28918 0.00000 0.36167 1.00000
Ni10 Ni 0.29666 0.00000 0.86147 1.00000
Ni11 Ni 0.70895 0.50000 0.13603 1.00000
Ni12 Ni 0.70542 0.50000 0.63847 1.00000
Ni13 Ni 0.55797 0.00000 0.70749 1.00000
Ni14 Ni 0.43493 0.50000 0.29364 1.00000
Ni15 Ni 0.44467 0.50000 0.79230 1.00000
P1 P 0.02141 0.00000 0.34858 1.00000
P2 P 0.03279 0.00000 0.85162 1.00000
P3 P 0.97017 0.50000 0.15038 1.00000
P4 P 0.97070 0.50000 0.64956 1.00000
P5 P 0.18346 0.00000 0.04678 1.00000
P6 P 0.16822 0.00000 0.54139 1.00000
P7 P 0.82263 0.50000 0.45715 1.00000
P8 P 0.83516 0.50000 0.95804 1.00000
P9 P 0.32730 0.00000 0.24093 1.00000
P10 P 0.32924 0.00000 0.74105 1.00000
P11 P 0.66277 0.50000 0.25765 1.00000
P12 P 0.67380 0.50000 0.75908 1.00000
P13 P 0.59892 0.00000 0.08045 1.00000
P14 P 0.59252 0.00000 0.58270 1.00000
P15 P 0.40062 0.50000 0.41806 1.00000
P16 P 0.40863 0.50000 0.91672 1.00000
