ThFeSi2
Alexandria ALEXAlex-ID: agm002186201 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_908_spg2
ThFeSi2
2018-04-29 10:40:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002186201).
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 agm002186201
data_agm002186201
_cell_length_a 5.45823
_cell_length_b 7.82368
_cell_length_c 11.35100
_cell_angle_alpha 117.13857
_cell_angle_beta 75.73017
_cell_angle_gamma 97.08899
_cell_volume 418.01832
_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
Si1 Si 0.68706 0.42367 0.91824 1.00000
Si2 Si 0.75144 0.71779 0.43076 1.00000
Si3 Si 0.77966 0.19836 0.42006 1.00000
Si4 Si 0.73020 0.99870 0.00523 1.00000
Si5 Si 0.31294 0.57633 0.08176 1.00000
Si6 Si 0.24802 0.76637 0.33224 1.00000
Si7 Si 0.22034 0.80164 0.57994 1.00000
Si8 Si 0.24856 0.28221 0.56924 1.00000
Si9 Si 0.26980 0.00130 0.99477 1.00000
Si10 Si 0.75198 0.23363 0.66776 1.00000
Si11 Si 0.41868 0.49217 0.30666 1.00000
Si12 Si 0.58132 0.50783 0.69334 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50815 0.29200 0.06590 1.00000
Fe3 Fe 0.50000 0.00000 0.50000 1.00000
Fe4 Fe 0.49185 0.70800 0.93410 1.00000
Fe5 Fe 0.50000 0.50000 0.50000 1.00000
Fe6 Fe 0.00000 0.00000 0.50000 1.00000
Th1 Th 0.05631 0.65463 0.79269 1.00000
Th2 Th 0.65238 0.90173 0.72567 1.00000
Th3 Th 0.17877 0.22472 0.82298 1.00000
Th4 Th 0.34762 0.09827 0.27433 1.00000
Th5 Th 0.82123 0.77528 0.17702 1.00000
Th6 Th 0.94369 0.34537 0.20731 1.00000
