Sc2Ti3Ga4
Alexandria ALEXAlex-ID: agm005677764 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_99_spg14
Ti5Ga3 TiGa ScGa
2023-06-28 04:28:16.564963
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677764).
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 agm005677764
data_agm005677764
_cell_length_a 6.85149
_cell_length_b 7.09507
_cell_length_c 7.07947
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.91465
_cell_volume 325.56268
_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 0.56491 0.19027 0.33002 1.00000
Sc2 Sc 0.93509 0.80973 0.83002 1.00000
Sc3 Sc 0.43509 0.80973 0.66998 1.00000
Sc4 Sc 0.06491 0.19027 0.16998 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.74570 0.25207 0.82095 1.00000
Ti4 Ti 0.75430 0.74793 0.32095 1.00000
Ti5 Ti 0.25430 0.74793 0.17905 1.00000
Ti6 Ti 0.24570 0.25207 0.67905 1.00000
Ga1 Ga 0.85741 0.07929 0.53700 1.00000
Ga2 Ga 0.64259 0.92071 0.03700 1.00000
Ga3 Ga 0.14259 0.92071 0.46300 1.00000
Ga4 Ga 0.35741 0.07929 0.96300 1.00000
Ga5 Ga 0.86607 0.48823 0.12844 1.00000
Ga6 Ga 0.63393 0.51177 0.62844 1.00000
Ga7 Ga 0.13393 0.51177 0.87156 1.00000
Ga8 Ga 0.36607 0.48823 0.37156 1.00000
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