ZrCoAs
Alexandria ALEXAlex-ID: agm005681845 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_268_spg11
ZrCoAs
2023-06-17 05:20:17.529346
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005681845).
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 agm005681845
data_agm005681845
_cell_length_a 3.86008
_cell_length_b 6.45704
_cell_length_c 11.09857
_cell_angle_alpha 89.96211
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 276.62871
_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 0.75000 0.51952 0.37647 1.00000
Zr2 Zr 0.25000 0.98053 0.70415 1.00000
Zr3 Zr 0.75000 0.01947 0.29585 1.00000
Zr4 Zr 0.75000 0.66011 0.07565 1.00000
Zr5 Zr 0.25000 0.48048 0.62353 1.00000
Zr6 Zr 0.25000 0.33989 0.92435 1.00000
Co1 Co 0.25000 0.99399 0.08988 1.00000
Co2 Co 0.25000 0.85763 0.45866 1.00000
Co3 Co 0.75000 0.64354 0.79385 1.00000
Co4 Co 0.75000 0.14237 0.54134 1.00000
Co5 Co 0.25000 0.35646 0.20615 1.00000
Co6 Co 0.75000 0.00601 0.91012 1.00000
As1 As 0.25000 0.77080 0.91141 1.00000
As2 As 0.75000 0.27231 0.75176 1.00000
As3 As 0.75000 0.77031 0.57594 1.00000
As4 As 0.75000 0.22920 0.08859 1.00000
As5 As 0.25000 0.22969 0.42406 1.00000
As6 As 0.25000 0.72769 0.24824 1.00000
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