TmTh2Sb3
Alexandria ALEXAlex-ID: agm005656620 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Tm2ThSb3 ThSb
2023-08-24 17:47:56.237086
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656620).
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 agm005656620
data_agm005656620
_cell_length_a 7.71092
_cell_length_b 7.71092
_cell_length_c 14.07283
_cell_angle_alpha 100.50184
_cell_angle_beta 100.50184
_cell_angle_gamma 109.55466
_cell_volume 748.07599
_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 0.91648 0.91648 0.83296 1.00000
Tm2 Tm 0.33352 0.83352 0.66704 1.00000
Tm3 Tm 0.16648 0.66648 0.33296 1.00000
Tm4 Tm 0.08352 0.08352 0.16704 1.00000
Th1 Th 0.99861 0.49861 0.99721 1.00000
Th2 Th 0.41794 0.41794 0.83588 1.00000
Th3 Th 0.83206 0.33206 0.66412 1.00000
Th4 Th 0.25139 0.25139 0.50279 1.00000
Th5 Th 0.74861 0.74861 0.49721 1.00000
Th6 Th 0.66794 0.16794 0.33588 1.00000
Th7 Th 0.58206 0.58206 0.16412 1.00000
Th8 Th 0.50139 0.00139 0.00279 1.00000
Sb1 Sb 0.16571 0.67466 0.82958 1.00000
Sb2 Sb 0.66388 0.15493 0.82958 1.00000
Sb3 Sb 0.08429 0.07534 0.67042 1.00000
Sb4 Sb 0.58612 0.59507 0.67042 1.00000
Sb5 Sb 0.01126 0.51126 0.50000 1.00000
Sb6 Sb 0.48874 0.98874 0.50000 1.00000
Sb7 Sb 0.40493 0.41388 0.32958 1.00000
Sb8 Sb 0.92466 0.91571 0.32958 1.00000
Sb9 Sb 0.84507 0.33612 0.17042 1.00000
Sb10 Sb 0.32534 0.83429 0.17042 1.00000
Sb11 Sb 0.23874 0.23874 0.00000 1.00000
Sb12 Sb 0.76126 0.76126 0.00000 1.00000
