Zr3TiCu2(PO4)6
Alexandria ALEXAlex-ID: agm010965879 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_13_spg1
Zr4Cu(PO4)6 Ti4Cu(PO4)6 Cu
2024-12-03 23:59:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010965879).
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 agm010965879
data_agm010965879
_cell_length_a 8.96729
_cell_length_b 8.98258
_cell_length_c 8.98312
_cell_angle_alpha 90.09540
_cell_angle_beta 119.96793
_cell_angle_gamma 119.72614
_cell_volume 513.58471
_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 0.32445 0.63908 0.02000 1.00000
Zr2 Zr 0.76783 0.85565 0.68225 1.00000
Zr3 Zr 0.76937 0.36644 0.18476 1.00000
Ti1 Ti 0.33926 0.14500 0.52684 1.00000
Cu1 Cu 0.89324 0.95836 0.10603 1.00000
Cu2 Cu 0.97731 0.33065 0.59509 1.00000
P1 P 0.26273 0.24559 0.84509 1.00000
P2 P 0.53227 0.96278 0.84454 1.00000
P3 P 0.82464 0.52192 0.84400 1.00000
P4 P 0.26478 0.45468 0.35293 1.00000
P5 P 0.53429 0.03072 0.35517 1.00000
P6 P 0.83958 0.76034 0.34716 1.00000
O1 O 0.64583 0.12176 0.01167 1.00000
O2 O 0.83532 0.49490 0.01637 1.00000
O3 O 0.46739 0.31154 0.02864 1.00000
O4 O 0.07644 0.08599 0.83743 1.00000
O5 O 0.26779 0.19545 0.68404 1.00000
O6 O 0.23040 0.40491 0.82687 1.00000
O7 O 0.71073 0.94824 0.86278 1.00000
O8 O 0.37846 0.78354 0.85009 1.00000
O9 O 0.46410 0.61981 0.52247 1.00000
O10 O 0.00743 0.53708 0.85221 1.00000
O11 O 0.25540 0.27898 0.37211 1.00000
O12 O 0.65779 0.99408 0.52595 1.00000
O13 O 0.41763 0.99417 0.66593 1.00000
O14 O 0.84091 0.69933 0.83167 1.00000
O15 O 0.07006 0.42575 0.33339 1.00000
O16 O 0.61789 0.35726 0.67439 1.00000
O17 O 0.70867 0.21429 0.36101 1.00000
O18 O 0.38283 0.06116 0.36043 1.00000
O19 O 0.86616 0.60435 0.34636 1.00000
O20 O 0.84683 0.80765 0.51518 1.00000
O21 O 0.01776 0.92959 0.34451 1.00000
O22 O 0.63085 0.70956 0.17190 1.00000
O23 O 0.26198 0.48774 0.18313 1.00000
O24 O 0.41402 0.87538 0.18168 1.00000
