Zr5P12Os19
Alexandria ALEXAlex-ID: agm008601641 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A5B12C19_1_spg189
ZrPOs P2Os Os
2024-06-24 11:27:57.959684
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008601641).
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 agm008601641
data_agm008601641
_cell_length_a 12.46411
_cell_length_b 12.46411
_cell_length_c 3.97236
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 534.44283
_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 0.18856 0.00000 1.00000
Zr2 Zr 0.18856 0.00000 0.00000 1.00000
Zr3 Zr 0.81144 0.81144 0.00000 1.00000
Zr4 Zr 0.33333 0.66667 0.50000 1.00000
Zr5 Zr 0.66667 0.33333 0.50000 1.00000
P1 P 0.00000 0.81998 0.50000 1.00000
P2 P 0.81998 0.00000 0.50000 1.00000
P3 P 0.18002 0.18002 0.50000 1.00000
P4 P 0.30374 0.47995 0.00000 1.00000
P5 P 0.17621 0.69626 0.00000 1.00000
P6 P 0.52005 0.82379 0.00000 1.00000
P7 P 0.82379 0.52005 0.00000 1.00000
P8 P 0.47995 0.30374 0.00000 1.00000
P9 P 0.69626 0.17621 0.00000 1.00000
P10 P 0.00000 0.36891 0.50000 1.00000
P11 P 0.36891 0.00000 0.50000 1.00000
P12 P 0.63109 0.63109 0.50000 1.00000
Os1 Os 0.00000 0.55294 0.50000 1.00000
Os2 Os 0.55294 0.00000 0.50000 1.00000
Os3 Os 0.44706 0.44706 0.50000 1.00000
Os4 Os 0.00000 0.71595 0.00000 1.00000
Os5 Os 0.71595 0.00000 0.00000 1.00000
Os6 Os 0.28405 0.28405 0.00000 1.00000
Os7 Os 0.18837 0.37303 0.50000 1.00000
Os8 Os 0.18467 0.81163 0.50000 1.00000
Os9 Os 0.62697 0.81533 0.50000 1.00000
Os10 Os 0.81533 0.62697 0.50000 1.00000
Os11 Os 0.37303 0.18837 0.50000 1.00000
Os12 Os 0.81163 0.18467 0.50000 1.00000
Os13 Os 0.12928 0.49728 0.00000 1.00000
Os14 Os 0.36800 0.87072 0.00000 1.00000
Os15 Os 0.50272 0.63200 0.00000 1.00000
Os16 Os 0.63200 0.50272 0.00000 1.00000
Os17 Os 0.49728 0.12928 0.00000 1.00000
Os18 Os 0.87072 0.36800 0.00000 1.00000
Os19 Os 0.00000 0.00000 0.50000 1.00000
