HfZr2P3
Alexandria ALEXAlex-ID: agm005657082 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
ZrP HfP
2023-08-24 08:38:06.854597
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005657082).
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 agm005657082
data_agm005657082
_cell_length_a 6.46351
_cell_length_b 6.46351
_cell_length_c 11.79155
_cell_angle_alpha 100.62792
_cell_angle_beta 100.62790
_cell_angle_gamma 109.09157
_cell_volume 441.36249
_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
Hf1 Hf 0.91709 0.91709 0.83418 1.00000
Hf2 Hf 0.33291 0.83291 0.66582 1.00000
Hf3 Hf 0.16709 0.66709 0.33418 1.00000
Hf4 Hf 0.08291 0.08291 0.16582 1.00000
Zr1 Zr 0.99926 0.49926 0.99852 1.00000
Zr2 Zr 0.41800 0.41800 0.83600 1.00000
Zr3 Zr 0.83200 0.33200 0.66400 1.00000
Zr4 Zr 0.25074 0.25074 0.50148 1.00000
Zr5 Zr 0.74926 0.74926 0.49852 1.00000
Zr6 Zr 0.66800 0.16800 0.33600 1.00000
Zr7 Zr 0.58200 0.58200 0.16400 1.00000
Zr8 Zr 0.50074 0.00074 0.00148 1.00000
P1 P 0.16594 0.66942 0.83149 1.00000
P2 P 0.66556 0.16207 0.83149 1.00000
P3 P 0.08406 0.08058 0.66851 1.00000
P4 P 0.58444 0.58793 0.66851 1.00000
P5 P 0.00408 0.50408 0.50000 1.00000
P6 P 0.49592 0.99592 0.50000 1.00000
P7 P 0.41207 0.41556 0.33149 1.00000
P8 P 0.91942 0.91594 0.33149 1.00000
P9 P 0.83793 0.33444 0.16851 1.00000
P10 P 0.33058 0.83406 0.16851 1.00000
P11 P 0.24592 0.24592 1.00000 1.00000
P12 P 0.75408 0.75408 0.00000 1.00000
