Th5Zr3(Ni4Sb3)4
Alexandria ALEXAlex-ID: agm017255896 · Space group: P31m (#157)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C12D16_0_spg189
Zr2Ni7 ZrNi2Sb Th3Ni3Sb4 NiSb
2025-01-13 13:31:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017255896).
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 agm017255896
data_agm017255896
_cell_length_a 13.44886
_cell_length_b 13.44886
_cell_length_c 4.31688
_cell_angle_alpha 90.00005
_cell_angle_beta 89.99995
_cell_angle_gamma 59.99655
_cell_volume 676.16995
_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 0.19313 0.00020 0.53001 1.00000
Th2 Th 0.80650 0.19350 0.53008 1.00000
Th3 Th 0.99980 0.80687 0.53001 1.00000
Th4 Th 0.33313 0.33352 0.96169 1.00000
Th5 Th 0.66648 0.66687 0.96169 1.00000
Zr1 Zr 0.58602 0.00017 0.97713 1.00000
Zr2 Zr 0.41361 0.58639 0.97710 1.00000
Zr3 Zr 0.99983 0.41398 0.97713 1.00000
Ni1 Ni 0.72768 0.00019 0.53648 1.00000
Ni2 Ni 0.27196 0.72804 0.53636 1.00000
Ni3 Ni 0.99981 0.27232 0.53648 1.00000
Ni4 Ni 0.18612 0.18467 0.94894 1.00000
Ni5 Ni 0.62899 0.18650 0.94886 1.00000
Ni6 Ni 0.18436 0.62937 0.94889 1.00000
Ni7 Ni 0.81533 0.81388 0.94894 1.00000
Ni8 Ni 0.81350 0.37101 0.94886 1.00000
Ni9 Ni 0.37063 0.81564 0.94889 1.00000
Ni10 Ni 0.37736 0.11573 0.54915 1.00000
Ni11 Ni 0.50671 0.37769 0.54931 1.00000
Ni12 Ni 0.11543 0.50706 0.54913 1.00000
Ni13 Ni 0.88427 0.62264 0.54915 1.00000
Ni14 Ni 0.62231 0.49329 0.54931 1.00000
Ni15 Ni 0.49294 0.88457 0.54913 1.00000
Ni16 Ni 0.99978 0.00022 0.96423 1.00000
Sb1 Sb 0.82108 0.00020 0.03728 1.00000
Sb2 Sb 0.17851 0.82149 0.03718 1.00000
Sb3 Sb 0.99980 0.17892 0.03728 1.00000
Sb4 Sb 0.17703 0.29433 0.46176 1.00000
Sb5 Sb 0.52842 0.17737 0.46173 1.00000
Sb6 Sb 0.29402 0.52879 0.46173 1.00000
Sb7 Sb 0.70567 0.82297 0.46176 1.00000
Sb8 Sb 0.82263 0.47158 0.46173 1.00000
Sb9 Sb 0.47121 0.70598 0.46173 1.00000
Sb10 Sb 0.37475 0.00015 0.04186 1.00000
Sb11 Sb 0.62489 0.37511 0.04200 1.00000
Sb12 Sb 0.99985 0.62525 0.04186 1.00000
