CaFe6Os
Alexandria ALEXAlex-ID: agm006217536 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_845_spg65
Ca Fe Os
2023-12-06 00:08:45.633236
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006217536).
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 agm006217536
data_agm006217536
_cell_length_a 6.81677
_cell_length_b 6.81677
_cell_length_c 11.34175
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 123.16366
_cell_volume 441.18507
_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 0.26398 0.73602 0.75000 1.00000
Ca2 Ca 0.73602 0.26398 0.75000 1.00000
Ca3 Ca 0.50000 0.50000 0.47440 1.00000
Ca4 Ca 0.50000 0.50000 0.02560 1.00000
Os1 Os 0.29235 0.70765 0.25000 1.00000
Os2 Os 0.70765 0.29235 0.25000 1.00000
Os3 Os 0.00000 0.00000 0.48061 1.00000
Os4 Os 0.00000 0.00000 0.01939 1.00000
Fe1 Fe 0.25818 0.74182 0.49528 1.00000
Fe2 Fe 0.89428 0.66130 0.60865 1.00000
Fe3 Fe 0.10572 0.33870 0.60865 1.00000
Fe4 Fe 0.74182 0.25818 0.49528 1.00000
Fe5 Fe 0.33870 0.10572 0.60865 1.00000
Fe6 Fe 0.66130 0.89428 0.60865 1.00000
Fe7 Fe 0.50000 0.50000 0.25000 1.00000
Fe8 Fe 0.05357 0.33752 0.35886 1.00000
Fe9 Fe 0.33752 0.05357 0.35886 1.00000
Fe10 Fe 0.25818 0.74182 0.00472 1.00000
Fe11 Fe 0.94643 0.66248 0.14114 1.00000
Fe12 Fe 0.05357 0.33752 0.14114 1.00000
Fe13 Fe 0.74182 0.25818 0.00472 1.00000
Fe14 Fe 0.33752 0.05357 0.14114 1.00000
Fe15 Fe 0.66248 0.94643 0.14114 1.00000
Fe16 Fe 0.50000 0.50000 0.75000 1.00000
Fe17 Fe 0.10572 0.33870 0.89135 1.00000
Fe18 Fe 0.33870 0.10572 0.89135 1.00000
Fe19 Fe 0.00000 0.00000 0.25000 1.00000
Fe20 Fe 0.66248 0.94643 0.35886 1.00000
Fe21 Fe 0.94643 0.66248 0.35886 1.00000
Fe22 Fe 0.00000 0.00000 0.75000 1.00000
Fe23 Fe 0.66130 0.89428 0.89135 1.00000
Fe24 Fe 0.89428 0.66130 0.89135 1.00000
