Er2TmS3
Alexandria ALEXAlex-ID: agm040758381 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Er4TmS5 ErTm4S5
2025-01-01 08:54:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040758381).
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 agm040758381
data_agm040758381
_cell_length_a 12.73823
_cell_length_b 12.13968
_cell_length_c 6.69418
_cell_angle_alpha 79.39147
_cell_angle_beta 69.50829
_cell_angle_gamma 31.10024
_cell_volume 486.35173
_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
Er1 Er 0.99982 0.99982 0.50018 1.00000
Er2 Er 0.41705 0.41705 0.58295 1.00000
Er3 Er 0.83295 0.83295 0.66705 1.00000
Er4 Er 0.25018 0.25018 0.74982 1.00000
Er5 Er 0.74982 0.74982 0.25018 1.00000
Er6 Er 0.66705 0.66705 0.83295 1.00000
Er7 Er 0.58295 0.58295 0.41705 1.00000
Er8 Er 0.50018 0.50018 0.99982 1.00000
Tm1 Tm 0.91680 0.91680 0.08320 1.00000
Tm2 Tm 0.33320 0.33320 0.16680 1.00000
Tm3 Tm 0.16680 0.16680 0.33320 1.00000
Tm4 Tm 0.08320 0.08320 0.91680 1.00000
S1 S 0.66624 0.16636 0.83532 1.00000
S2 S 0.16636 0.66624 0.33209 1.00000
S3 S 0.58376 0.08364 0.41468 1.00000
S4 S 0.08364 0.58376 0.91791 1.00000
S5 S 0.49816 0.00184 0.00184 1.00000
S6 S 0.00184 0.49816 0.49816 1.00000
S7 S 0.91791 0.41468 0.08364 1.00000
S8 S 0.41468 0.91791 0.58376 1.00000
S9 S 0.33209 0.83532 0.16636 1.00000
S10 S 0.83532 0.33209 0.66624 1.00000
S11 S 0.75184 0.24816 0.24816 1.00000
S12 S 0.24816 0.75184 0.75184 1.00000
