CaSm5Tl6
Alexandria ALEXAlex-ID: agm006111672 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_47_spg65
Ca2SmTl3 SmTl
2023-09-16 06:39:14.401593
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111672).
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 agm006111672
data_agm006111672
_cell_length_a 5.47382
_cell_length_b 7.69096
_cell_length_c 8.68631
_cell_angle_alpha 90.00005
_cell_angle_beta 71.34207
_cell_angle_gamma 90.00008
_cell_volume 346.46589
_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 0.00000 1.00000
Tl1 Tl 0.83336 0.75160 0.33266 1.00000
Tl2 Tl 0.83333 0.24840 0.33266 1.00000
Tl3 Tl 0.50003 0.25028 1.00000 1.00000
Tl4 Tl 0.49997 0.74972 0.00000 1.00000
Tl5 Tl 0.16667 0.75160 0.66734 1.00000
Tl6 Tl 0.16664 0.24840 0.66734 1.00000
Sm1 Sm 0.66736 0.50000 0.66583 1.00000
Sm2 Sm 0.33545 0.00000 0.32870 1.00000
Sm3 Sm 0.00000 0.50000 0.00000 1.00000
Sm4 Sm 0.66455 1.00000 0.67130 1.00000
Sm5 Sm 0.33264 0.50000 0.33417 1.00000
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