Ca3Ac5S
Alexandria ALEXAlex-ID: agm072264013 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1363_spg8
Ca Ac CaS
2024-09-24 21:46:55.484510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072264013).
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 agm072264013
data_agm072264013
_cell_length_a 6.99544
_cell_length_b 7.15619
_cell_length_c 8.12506
_cell_angle_alpha 107.56927
_cell_angle_beta 89.24946
_cell_angle_gamma 100.87923
_cell_volume 380.38494
_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 0.54185 0.59246 0.57842 1.00000
Ca2 Ca 0.27009 0.07990 0.70419 1.00000
Ca3 Ca 0.52408 0.57724 0.07384 1.00000
Ac1 Ac 0.27525 0.09187 0.20925 1.00000
Ac2 Ac 0.04600 0.58299 0.82604 1.00000
Ac3 Ac 0.77450 0.09670 0.45753 1.00000
Ac4 Ac 0.03214 0.57800 0.32576 1.00000
Ac5 Ac 0.78215 0.08882 0.95586 1.00000
S1 S 0.88503 0.81975 0.13748 1.00000
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