CaSm(FeAs3)8
Alexandria ALEXAlex-ID: agm022277635 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC8D24_0_spg12
Sm(FeAs3)4 CaAs3 FeAs2 As
2025-01-04 01:17:24
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022277635).
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 agm022277635
data_agm022277635
_cell_length_a 7.23338
_cell_length_b 7.23338
_cell_length_c 11.81068
_cell_angle_alpha 90.00878
_cell_angle_beta 89.99122
_cell_angle_gamma 109.46092
_cell_volume 582.65163
_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 0.50000 1.00000
Sm1 Sm 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.74931 0.74942 0.24897 1.00000
Fe2 Fe 0.25069 0.25058 0.75103 1.00000
Fe3 Fe 0.00000 0.50000 0.00000 1.00000
Fe4 Fe 0.50000 0.00000 0.50000 1.00000
Fe5 Fe 0.50000 0.00000 0.00000 1.00000
Fe6 Fe 0.00000 0.50000 0.50000 1.00000
Fe7 Fe 0.25058 0.25069 0.24897 1.00000
Fe8 Fe 0.74942 0.74931 0.75103 1.00000
As1 As 0.82777 0.48387 0.17169 1.00000
As2 As 0.32560 0.98444 0.67088 1.00000
As3 As 0.67440 0.01556 0.32912 1.00000
As4 As 0.17223 0.51613 0.82831 1.00000
As5 As 0.51613 0.17223 0.17169 1.00000
As6 As 0.01556 0.67440 0.67088 1.00000
As7 As 0.98444 0.32560 0.32912 1.00000
As8 As 0.48387 0.82777 0.82831 1.00000
As9 As 0.73431 0.57959 0.42226 1.00000
As10 As 0.23597 0.08006 0.92231 1.00000
As11 As 0.76403 0.91994 0.07769 1.00000
As12 As 0.26569 0.42041 0.57774 1.00000
As13 As 0.08006 0.23597 0.07769 1.00000
As14 As 0.57959 0.73431 0.57774 1.00000
As15 As 0.42041 0.26569 0.42226 1.00000
As16 As 0.91994 0.76403 0.92231 1.00000
As17 As 0.25028 0.74972 0.09386 1.00000
As18 As 0.75192 0.24808 0.59327 1.00000
As19 As 0.24808 0.75192 0.40673 1.00000
As20 As 0.74972 0.25028 0.90614 1.00000
As21 As 0.40610 0.59390 0.24926 1.00000
As22 As 0.90677 0.09323 0.74861 1.00000
As23 As 0.09323 0.90677 0.25139 1.00000
As24 As 0.59390 0.40610 0.75074 1.00000
