ZrCr3(H4Pt)2
Alexandria ALEXAlex-ID: agm006678281 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_186_spg160
Zr4H15 CrH ZrPt3 H2
2024-07-09 20:41:00.797970
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006678281).
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 agm006678281
data_agm006678281
_cell_length_a 5.52688
_cell_length_b 5.52688
_cell_length_c 5.52688
_cell_angle_alpha 58.30582
_cell_angle_beta 58.30582
_cell_angle_gamma 58.30582
_cell_volume 114.74645
_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 0.88596 0.88596 0.88596 1.00000
Cr1 Cr 0.51195 0.02555 0.51195 1.00000
Cr2 Cr 0.51195 0.51195 0.02555 1.00000
Cr3 Cr 0.02555 0.51195 0.51195 1.00000
H1 H 0.27626 0.27626 0.27626 1.00000
H2 H 0.74080 0.74080 0.74080 1.00000
H3 H 0.76298 0.15226 0.15226 1.00000
H4 H 0.15226 0.15226 0.76298 1.00000
H5 H 0.15226 0.76298 0.15226 1.00000
H6 H 0.74028 0.34547 0.74028 1.00000
H7 H 0.74028 0.74028 0.34547 1.00000
H8 H 0.34547 0.74028 0.74028 1.00000
Pt1 Pt 0.14338 0.14338 0.14338 1.00000
Pt2 Pt 0.50331 0.50331 0.50331 1.00000
Get direct link