Sr4Ca2S
Alexandria ALEXAlex-ID: agm095969685 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_414_spg12
Sr CaS Ca
2025-04-11 14:00:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095969685).
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
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# CIF generated by HEAS from Alexandria entry agm095969685
data_agm095969685
_cell_length_a 4.13917
_cell_length_b 7.24930
_cell_length_c 11.09971
_cell_angle_alpha 102.73680
_cell_angle_beta 79.40850
_cell_angle_gamma 106.38361
_cell_volume 309.02907
_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
Sr1 Sr 0.35386 0.52443 0.81797 1.00000
Sr2 Sr 0.36139 0.04991 0.32386 1.00000
Sr3 Sr 0.68317 0.02039 0.65244 1.00000
Sr4 Sr 0.69126 0.53914 0.15998 1.00000
Ca1 Ca 0.02184 0.03256 0.98719 1.00000
Ca2 Ca 0.02092 0.53320 0.49232 1.00000
S1 S 0.36757 0.80038 0.06625 1.00000
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