TiSnAs
Alexandria ALEXAlex-ID: agm002190871 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_239_spg70
Sn TiAs
2018-06-18 14:31:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002190871).
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 agm002190871
data_agm002190871
_cell_length_a 5.10728
_cell_length_b 5.49260
_cell_length_c 9.89729
_cell_angle_alpha 83.07865
_cell_angle_beta 74.97762
_cell_angle_gamma 62.29467
_cell_volume 237.40910
_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
As1 As 0.79935 0.75062 0.89992 1.00000
As2 As 0.95003 0.75062 0.60008 1.00000
As3 As 0.20065 0.24938 0.10008 1.00000
As4 As 0.04997 0.24938 0.39992 1.00000
Sn1 Sn 0.53983 0.42034 0.75000 1.00000
Sn2 Sn 0.21083 0.07834 0.75000 1.00000
Sn3 Sn 0.46017 0.57966 0.25000 1.00000
Sn4 Sn 0.78917 0.92166 0.25000 1.00000
Ti1 Ti 0.24987 0.74992 0.99987 1.00000
Ti2 Ti 0.50021 0.74992 0.50013 1.00000
Ti3 Ti 0.75013 0.25008 0.00013 1.00000
Ti4 Ti 0.49979 0.25008 0.49987 1.00000
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