ZrSc2Pa
Alexandria ALEXAlex-ID: agm005696742 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_4730_spg12
ZrSc2 Pa
2023-07-13 11:29:37.246000
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005696742).
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 agm005696742
data_agm005696742
_cell_length_a 3.21206
_cell_length_b 5.55965
_cell_length_c 11.50566
_cell_angle_alpha 99.17185
_cell_angle_beta 90.04125
_cell_angle_gamma 106.77425
_cell_volume 193.97172
_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 0.11861 0.23784 0.19438 1.00000
Zr2 Zr 0.88139 0.76216 0.80562 1.00000
Sc1 Sc 0.13071 0.26156 0.69455 1.00000
Sc2 Sc 0.86929 0.73844 0.30545 1.00000
Sc3 Sc 0.62248 0.24567 0.43591 1.00000
Sc4 Sc 0.37752 0.75433 0.56409 1.00000
Pa1 Pa 0.62819 0.25652 0.94366 1.00000
Pa2 Pa 0.37181 0.74348 0.05634 1.00000
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