CaU5S6
Alexandria ALEXAlex-ID: agm006124698 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
US CaS
2023-09-09 14:28:56.421872
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124698).
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 agm006124698
data_agm006124698
_cell_length_a 6.69974
_cell_length_b 6.74198
_cell_length_c 6.75557
_cell_angle_alpha 60.06647
_cell_angle_beta 80.28937
_cell_angle_gamma 70.24347
_cell_volume 248.87533
_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 0.00000 0.00000 0.00000 1.00000
U1 U 0.50000 0.16660 0.66679 1.00000
U2 U 1.00000 0.33356 0.33288 1.00000
U3 U 0.50000 0.50000 0.00000 1.00000
U4 U 0.00000 0.66644 0.66712 1.00000
U5 U 0.50000 0.83340 0.33321 1.00000
S1 S 0.75051 0.08294 0.33382 1.00000
S2 S 0.24949 0.58323 0.33382 1.00000
S3 S 0.25008 0.25011 1.00000 1.00000
S4 S 0.74992 0.74989 0.00000 1.00000
S5 S 0.75051 0.41677 0.66618 1.00000
S6 S 0.24949 0.91705 0.66618 1.00000
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