Th2As3Pd2
Alexandria ALEXAlex-ID: agm009976006 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_220_spg14
Th3As4Pd3 As2Pd Th3As4
2024-04-11 21:37:16.834423
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009976006).
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 agm009976006
data_agm009976006
_cell_length_a 6.44420
_cell_length_b 6.45129
_cell_length_c 7.89998
_cell_angle_alpha 95.42682
_cell_angle_beta 95.37463
_cell_angle_gamma 100.36444
_cell_volume 319.56140
_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 0.47722 0.91414 0.00914 1.00000
Th2 Th 0.91391 0.47744 0.00920 1.00000
Th3 Th 0.58600 0.58591 0.53213 1.00000
Th4 Th 0.09360 0.09402 0.57835 1.00000
As1 As 0.19780 0.60050 0.72459 1.00000
As2 As 0.84625 0.84613 0.81693 1.00000
As3 As 0.35611 0.35597 0.21530 1.00000
As4 As 0.17845 0.80269 0.27595 1.00000
As5 As 0.60096 0.19779 0.72427 1.00000
As6 As 0.80215 0.17902 0.27584 1.00000
Pd1 Pd 0.05726 0.05759 0.06604 1.00000
Pd2 Pd 0.52036 0.99954 0.42980 1.00000
Pd3 Pd 0.00051 0.52003 0.42962 1.00000
Pd4 Pd 0.36942 0.36923 0.91285 1.00000
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