NaTm2(ScS2)3
Alexandria ALEXAlex-ID: agm033641020 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_376_spg12
Tm4ScS5 NaTmS2 ScS
2025-02-27 22:23:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033641020).
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 agm033641020
data_agm033641020
_cell_length_a 8.46528
_cell_length_b 8.46528
_cell_length_c 7.61545
_cell_angle_alpha 76.60857
_cell_angle_beta 103.39143
_cell_angle_gamma 154.30040
_cell_volume 229.88311
_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
Na1 Na 0.50000 0.50000 0.00000 1.00000
Tm1 Tm 0.83390 0.16610 0.66375 1.00000
Tm2 Tm 0.16610 0.83390 0.33625 1.00000
Sc1 Sc 0.50000 0.50000 0.50000 1.00000
Sc2 Sc 0.83631 0.16369 0.17824 1.00000
Sc3 Sc 0.16369 0.83631 0.82176 1.00000
S1 S 0.32843 0.67157 0.92239 1.00000
S2 S 0.66428 0.33572 0.58752 1.00000
S3 S 0.67157 0.32843 0.07761 1.00000
S4 S 0.99872 0.00128 0.26095 1.00000
S5 S 0.00128 0.99872 0.73905 1.00000
S6 S 0.33572 0.66428 0.41248 1.00000
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