ZrCrCuS4
Alexandria ALEXAlex-ID: agm005241579 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_1042_spg2
Zr4CuS8 Cr2CuS4 Cu
2023-05-12 16:52:21.286483
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241579).
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 agm005241579
data_agm005241579
_cell_length_a 6.57727
_cell_length_b 7.31880
_cell_length_c 13.22841
_cell_angle_alpha 100.67248
_cell_angle_beta 94.07689
_cell_angle_gamma 88.75393
_cell_volume 624.16235
_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 0.85533 0.31521 0.71743 1.00000
Zr2 Zr 0.14467 0.68479 0.28257 1.00000
Zr3 Zr 0.74641 0.12917 0.99680 1.00000
Zr4 Zr 0.25359 0.87083 0.00320 1.00000
Cr1 Cr 0.63562 0.43216 0.30218 1.00000
Cr2 Cr 0.36438 0.56784 0.69782 1.00000
Cr3 Cr 0.63681 0.93633 0.28450 1.00000
Cr4 Cr 0.36319 0.06367 0.71550 1.00000
Cu1 Cu 0.87554 0.82236 0.70506 1.00000
Cu2 Cu 0.12446 0.17764 0.29494 1.00000
Cu3 Cu 0.68996 0.68917 0.94983 1.00000
Cu4 Cu 0.31004 0.31083 0.05017 1.00000
S1 S 0.84777 0.38915 0.90492 1.00000
S2 S 0.15223 0.61085 0.09508 1.00000
S3 S 0.91963 0.86569 0.88327 1.00000
S4 S 0.08037 0.13431 0.11673 1.00000
S5 S 0.80708 0.20045 0.35412 1.00000
S6 S 0.19292 0.79955 0.64588 1.00000
S7 S 0.80584 0.70675 0.35944 1.00000
S8 S 0.19416 0.29325 0.64056 1.00000
S9 S 0.67182 0.03636 0.63922 1.00000
S10 S 0.32818 0.96364 0.36078 1.00000
S11 S 0.68315 0.55870 0.63997 1.00000
S12 S 0.31685 0.44130 0.36003 1.00000
S13 S 0.60929 0.89130 0.10294 1.00000
S14 S 0.39071 0.10870 0.89706 1.00000
S15 S 0.62055 0.39502 0.13437 1.00000
S16 S 0.37945 0.60498 0.86562 1.00000
