Zr3BS2
Alexandria ALEXAlex-ID: agm005756381 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Zr2S ZrB2 ZrS
2023-08-07 05:21:05.906641
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756381).
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 agm005756381
data_agm005756381
_cell_length_a 6.27185
_cell_length_b 6.27185
_cell_length_c 6.41792
_cell_angle_alpha 99.26925
_cell_angle_beta 99.26930
_cell_angle_gamma 119.92909
_cell_volume 207.15119
_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
Zr1 Zr 0.62463 0.95796 0.78691 1.00000
Zr2 Zr 0.04203 0.37537 0.21309 1.00000
Zr3 Zr 0.90079 0.59431 0.78401 1.00000
Zr4 Zr 0.26097 0.23412 0.78401 1.00000
Zr5 Zr 0.40569 0.09921 0.21599 1.00000
Zr6 Zr 0.76588 0.73903 0.21599 1.00000
B1 B 0.00074 0.99926 1.00000 1.00000
B2 B 0.66593 0.33407 0.00000 1.00000
S1 S 0.83335 0.16665 0.50000 1.00000
S2 S 0.33333 0.66667 0.00000 1.00000
S3 S 0.17249 0.82751 0.50000 1.00000
S4 S 0.49419 0.50581 0.50000 1.00000
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