Li4ZrP2
Alexandria ALEXAlex-ID: agm002284669 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_27_spg166
Zr3P2 Li3P
2018-12-26 18:52:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002284669).
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
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# CIF generated by HEAS from Alexandria entry agm002284669
data_agm002284669
_cell_length_a 3.97004
_cell_length_b 3.97004
_cell_length_c 7.62871
_cell_angle_alpha 74.92788
_cell_angle_beta 74.92789
_cell_angle_gamma 59.97425
_cell_volume 99.29960
_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
P1 P 0.74073 0.74073 0.77698 1.00000
P2 P 0.25927 0.25927 0.22302 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Li1 Li 0.42419 0.42419 0.72727 1.00000
Li2 Li 0.13863 0.13863 0.58465 1.00000
Li3 Li 0.57581 0.57581 0.27273 1.00000
Li4 Li 0.86137 0.86137 0.41535 1.00000
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