Th3As2Pt
Alexandria ALEXAlex-ID: agm020367703 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_23_spg12
ThAs ThPt
2025-04-13 12:44:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020367703).
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
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# CIF generated by HEAS from Alexandria entry agm020367703
data_agm020367703
_cell_length_a 7.30001
_cell_length_b 7.30001
_cell_length_c 7.45450
_cell_angle_alpha 80.58564
_cell_angle_beta 99.41436
_cell_angle_gamma 59.95458
_cell_volume 324.92316
_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
Th1 Th 0.74015 0.25985 0.24162 1.00000
Th2 Th 0.25985 0.74015 0.75838 1.00000
Th3 Th 0.08289 0.57783 0.24491 1.00000
Th4 Th 0.42217 0.91711 0.24491 1.00000
Th5 Th 0.57783 0.08289 0.75509 1.00000
Th6 Th 0.91711 0.42217 0.75509 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.00000 0.00000 0.00000 1.00000
As3 As 0.84008 0.84008 0.50000 1.00000
As4 As 0.15992 0.15992 0.50000 1.00000
Pt1 Pt 0.66857 0.66857 0.00000 1.00000
Pt2 Pt 0.33143 0.33143 0.00000 1.00000
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