Pr2ThAs3
Alexandria ALEXAlex-ID: agm033292684 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_32_spg12
Pr2ThAs3
2024-12-15 14:31:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033292684).
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 agm033292684
data_agm033292684
_cell_length_a 9.58436
_cell_length_b 9.58436
_cell_length_c 8.58218
_cell_angle_alpha 77.07007
_cell_angle_beta 102.92993
_cell_angle_gamma 154.13208
_cell_volume 334.77189
_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
Pr1 Pr 0.50000 0.50000 0.00000 1.00000
Pr2 Pr 0.83430 0.16570 0.66564 1.00000
Pr3 Pr 0.16570 0.83430 0.33436 1.00000
Pr4 Pr 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.83397 0.16603 0.16845 1.00000
Th2 Th 0.16603 0.83397 0.83155 1.00000
As1 As 0.33305 0.66695 0.41199 1.00000
As2 As 0.66819 0.33181 0.07969 1.00000
As3 As 0.66695 0.33305 0.58801 1.00000
As4 As 0.00193 0.99807 0.75148 1.00000
As5 As 0.99807 0.00193 0.24852 1.00000
As6 As 0.33181 0.66819 0.92031 1.00000
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