Pr4ScAs5
Alexandria ALEXAlex-ID: agm006102420 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_28_spg139
ScAs PrAs
2023-10-18 01:15:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006102420).
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 agm006102420
data_agm006102420
_cell_length_a 4.25115
_cell_length_b 4.25115
_cell_length_c 15.21455
_cell_angle_alpha 98.03089
_cell_angle_beta 98.03089
_cell_angle_gamma 90.00000
_cell_volume 269.54190
_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 0.40252 0.40252 0.80505 1.00000
Pr2 Pr 0.80177 0.80177 0.60354 1.00000
Pr3 Pr 0.19823 0.19823 0.39646 1.00000
Pr4 Pr 0.59748 0.59748 0.19495 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
As1 As 0.09420 0.09420 0.18840 1.00000
As2 As 0.50000 0.50000 0.00000 1.00000
As3 As 0.90580 0.90580 0.81160 1.00000
As4 As 0.30053 0.30053 0.60106 1.00000
As5 As 0.69947 0.69947 0.39894 1.00000
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