ScPa2TiTc4
Alexandria ALEXAlex-ID: agm038809397 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_43_spg5
PaTc PaTi5Tc6 Sc2PaTc3
2025-07-01 11:01:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm038809397).
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 agm038809397
data_agm038809397
_cell_length_a 4.63013
_cell_length_b 4.63013
_cell_length_c 8.28415
_cell_angle_alpha 73.83520
_cell_angle_beta 106.16480
_cell_angle_gamma 120.10097
_cell_volume 145.49904
_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
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.75062 0.24938 0.75075 1.00000
Pa2 Pa 0.24938 0.75062 0.24925 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Tc1 Tc 0.38367 0.61633 0.65201 1.00000
Tc2 Tc 0.86970 0.13030 0.11081 1.00000
Tc3 Tc 0.13030 0.86970 0.88919 1.00000
Tc4 Tc 0.61633 0.38367 0.34799 1.00000
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