KSc2Be
Alexandria ALEXAlex-ID: agm002802602 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_185_spg122
K ScBe5 Sc
2016-01-03 01:59:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002802602).
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 agm002802602
data_agm002802602
_cell_length_a 8.14411
_cell_length_b 8.14411
_cell_length_c 6.62499
_cell_angle_alpha 52.07342
_cell_angle_beta 52.07342
_cell_angle_gamma 90.00000
_cell_volume 217.23496
_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 0.54058 0.12500 0.25000 1.00000
Sc2 Sc 0.20942 0.62500 0.25000 1.00000
Sc3 Sc 0.37500 0.45942 0.75000 1.00000
Sc4 Sc 0.87500 0.79058 0.75000 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.50000 1.00000
K1 K 0.00000 0.00000 0.00000 1.00000
K2 K 0.75000 0.25000 0.50000 1.00000
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