Sc2Ti5Bi3H2
Alexandria ALEXAlex-ID: agm006388976 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D5_12_spg139
Ti4Bi2H ScBi TiH2 Ti
2024-02-27 05:27:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006388976).
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 agm006388976
data_agm006388976
_cell_length_a 12.52190
_cell_length_b 12.52190
_cell_length_c 12.52190
_cell_angle_alpha 160.95430
_cell_angle_beta 160.95430
_cell_angle_gamma 27.06169
_cell_volume 208.99284
_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 0.70097 0.70097 0.00000 1.00000
Sc2 Sc 0.29903 0.29903 0.00000 1.00000
Ti1 Ti 0.58799 0.08799 0.50000 1.00000
Ti2 Ti 0.41201 0.91201 0.50000 1.00000
Ti3 Ti 0.08799 0.58799 0.50000 1.00000
Ti4 Ti 0.91201 0.41201 0.50000 1.00000
Ti5 Ti 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.17540 0.17540 0.00000 1.00000
Bi2 Bi 0.82460 0.82460 0.00000 1.00000
Bi3 Bi 0.00000 0.00000 0.00000 1.00000
H1 H 0.41742 0.41742 0.00000 1.00000
H2 H 0.58258 0.58258 0.00000 1.00000
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