Ca2FeS
Alexandria ALEXAlex-ID: agm002883000 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1063_spg122
Ca Fe CaS
2016-11-02 00:44:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002883000).
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 agm002883000
data_agm002883000
_cell_length_a 7.61665
_cell_length_b 7.61665
_cell_length_c 6.52653
_cell_angle_alpha 54.30188
_cell_angle_beta 54.30188
_cell_angle_gamma 90.00000
_cell_volume 213.85519
_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
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.25000 0.75000 0.50000 1.00000
Ca1 Ca 0.59546 0.12500 0.25000 1.00000
Ca2 Ca 0.15454 0.62500 0.25000 1.00000
Ca3 Ca 0.37500 0.40454 0.75000 1.00000
Ca4 Ca 0.87500 0.84546 0.75000 1.00000
Fe1 Fe 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.75000 0.25000 0.50000 1.00000
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