Ca3ScBi3
Alexandria ALEXAlex-ID: agm003545504 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_316_spg12
Ca16Bi11 Sc5Bi3 ScBi
2022-03-23 08:30:03.952835
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003545504).
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 agm003545504
data_agm003545504
_cell_length_a 8.27568
_cell_length_b 8.27568
_cell_length_c 8.01417
_cell_angle_alpha 94.25793
_cell_angle_beta 94.25793
_cell_angle_gamma 113.36084
_cell_volume 499.24923
_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
Ca1 Ca 0.59191 0.59191 0.33822 1.00000
Ca2 Ca 0.16170 0.83830 0.50000 1.00000
Ca3 Ca 0.83830 0.16170 0.50000 1.00000
Ca4 Ca 0.22015 0.77985 0.00000 1.00000
Ca5 Ca 0.77985 0.22015 0.00000 1.00000
Ca6 Ca 0.40809 0.40809 0.66178 1.00000
Sc1 Sc 0.80677 0.80677 0.85003 1.00000
Sc2 Sc 0.19323 0.19323 0.14997 1.00000
Bi1 Bi 0.89043 0.89043 0.21126 1.00000
Bi2 Bi 0.84637 0.50317 0.71206 1.00000
Bi3 Bi 0.50317 0.84637 0.71206 1.00000
Bi4 Bi 0.15363 0.49683 0.28794 1.00000
Bi5 Bi 0.49683 0.15363 0.28794 1.00000
Bi6 Bi 0.10957 0.10957 0.78874 1.00000
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