Ca2SmTe3
Alexandria ALEXAlex-ID: agm040164935 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
SmTe CaTe
2025-04-15 04:28:41
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040164935).
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 agm040164935
data_agm040164935
_cell_length_a 14.85189
_cell_length_b 14.16172
_cell_length_c 7.76676
_cell_angle_alpha 79.44442
_cell_angle_beta 69.61838
_cell_angle_gamma 30.93720
_cell_volume 764.27977
_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 0.50016 0.50016 0.99984 1.00000
Ca2 Ca 0.91648 0.91648 0.08352 1.00000
Ca3 Ca 0.33352 0.33352 0.16648 1.00000
Ca4 Ca 0.74984 0.74984 0.25016 1.00000
Ca5 Ca 0.25016 0.25016 0.74984 1.00000
Ca6 Ca 0.16648 0.16648 0.33352 1.00000
Ca7 Ca 0.08352 0.08352 0.91648 1.00000
Ca8 Ca 0.99984 0.99984 0.50016 1.00000
Sm1 Sm 0.41716 0.41716 0.58284 1.00000
Sm2 Sm 0.83284 0.83284 0.66716 1.00000
Sm3 Sm 0.66716 0.66716 0.83284 1.00000
Sm4 Sm 0.58284 0.58284 0.41716 1.00000
Te1 Te 0.16626 0.66721 0.33348 1.00000
Te2 Te 0.66721 0.16626 0.83306 1.00000
Te3 Te 0.08374 0.58279 0.91652 1.00000
Te4 Te 0.58279 0.08374 0.41694 1.00000
Te5 Te 0.00060 0.49940 0.49940 1.00000
Te6 Te 0.49940 0.00060 0.00060 1.00000
Te7 Te 0.41694 0.91652 0.58279 1.00000
Te8 Te 0.91652 0.41694 0.08374 1.00000
Te9 Te 0.83306 0.33348 0.66721 1.00000
Te10 Te 0.33348 0.83306 0.16626 1.00000
Te11 Te 0.24940 0.75060 0.75060 1.00000
Te12 Te 0.75060 0.24940 0.24940 1.00000
