ZrScP
Alexandria ALEXAlex-ID: agm005661708 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7266_spg189
Sc3P2 Zr3P
2023-06-18 06:28:06.302746
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661708).
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 agm005661708
data_agm005661708
_cell_length_a 7.16621
_cell_length_b 7.39988
_cell_length_c 8.06404
_cell_angle_alpha 117.31096
_cell_angle_beta 116.38056
_cell_angle_gamma 89.99999
_cell_volume 329.03948
_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 0.75332 0.04533 0.59066 1.00000
Zr2 Zr 0.16266 0.95467 0.40934 1.00000
Zr3 Zr 0.34394 0.75003 0.00007 1.00000
Zr4 Zr 0.34387 0.24997 0.99993 1.00000
Zr5 Zr 0.16265 0.45465 0.40931 1.00000
Zr6 Zr 0.75334 0.54535 0.59069 1.00000
Sc1 Sc 0.00730 1.00000 1.00000 1.00000
Sc2 Sc 0.00730 0.50000 1.00000 1.00000
Sc3 Sc 0.49934 0.37315 0.74614 1.00000
Sc4 Sc 0.75321 0.62685 0.25386 1.00000
Sc5 Sc 0.75321 0.12701 0.25386 1.00000
Sc6 Sc 0.49934 0.87299 0.74614 1.00000
P1 P 0.75329 0.24993 0.99987 1.00000
P2 P 0.75342 0.75007 0.00013 1.00000
P3 P 0.42004 0.16673 0.33338 1.00000
P4 P 0.08666 0.83327 0.66662 1.00000
P5 P 0.08666 0.33335 0.66662 1.00000
P6 P 0.42004 0.66665 0.33338 1.00000
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