TmSc2As3
Alexandria ALEXAlex-ID: agm033341833 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2988_spg70
ScAs TmAs
2025-04-15 08:52:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033341833).
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 agm033341833
data_agm033341833
_cell_length_a 13.07708
_cell_length_b 12.47105
_cell_length_c 6.82260
_cell_angle_alpha 79.48148
_cell_angle_beta 69.65764
_cell_angle_gamma 30.86089
_cell_volume 519.39230
_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
Tm1 Tm 0.41678 0.41678 0.58322 1.00000
Tm2 Tm 0.83322 0.83322 0.66678 1.00000
Tm3 Tm 0.66678 0.66678 0.83322 1.00000
Tm4 Tm 0.58322 0.58322 0.41678 1.00000
Sc1 Sc 0.50071 0.50071 0.99929 1.00000
Sc2 Sc 0.91602 0.91602 0.08398 1.00000
Sc3 Sc 0.33398 0.33398 0.16602 1.00000
Sc4 Sc 0.74929 0.74929 0.25071 1.00000
Sc5 Sc 0.25071 0.25071 0.74929 1.00000
Sc6 Sc 0.16602 0.16602 0.33398 1.00000
Sc7 Sc 0.08398 0.08398 0.91602 1.00000
Sc8 Sc 0.99929 0.99929 0.50071 1.00000
As1 As 0.16848 0.66796 0.32348 1.00000
As2 As 0.66796 0.16848 0.84008 1.00000
As3 As 0.08152 0.58204 0.92652 1.00000
As4 As 0.58204 0.08152 0.40992 1.00000
As5 As 0.00864 0.49136 0.49136 1.00000
As6 As 0.49136 0.00864 0.00864 1.00000
As7 As 0.40992 0.92652 0.58204 1.00000
As8 As 0.92652 0.40992 0.08152 1.00000
As9 As 0.84008 0.32348 0.66796 1.00000
As10 As 0.32348 0.84008 0.16848 1.00000
As11 As 0.24136 0.75864 0.75864 1.00000
As12 As 0.75864 0.24136 0.24136 1.00000
