Er2PaAs3
Alexandria ALEXAlex-ID: agm033882832 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Er5PaAs6 PaAs
2025-04-15 04:16:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033882832).
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 agm033882832
data_agm033882832
_cell_length_a 13.54554
_cell_length_b 12.91634
_cell_length_c 7.06582
_cell_angle_alpha 79.49590
_cell_angle_beta 69.64737
_cell_angle_gamma 30.85673
_cell_volume 576.83293
_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
Er1 Er 0.99967 0.99967 0.50033 1.00000
Er2 Er 0.41690 0.41690 0.58310 1.00000
Er3 Er 0.83310 0.83310 0.66690 1.00000
Er4 Er 0.25033 0.25033 0.74967 1.00000
Er5 Er 0.74967 0.74967 0.25033 1.00000
Er6 Er 0.66690 0.66690 0.83310 1.00000
Er7 Er 0.58310 0.58310 0.41690 1.00000
Er8 Er 0.50033 0.50033 0.99967 1.00000
Pa1 Pa 0.91678 0.91678 0.08322 1.00000
Pa2 Pa 0.33322 0.33322 0.16678 1.00000
Pa3 Pa 0.16678 0.16678 0.33322 1.00000
Pa4 Pa 0.08322 0.08322 0.91678 1.00000
As1 As 0.66673 0.16602 0.83450 1.00000
As2 As 0.16602 0.66673 0.33276 1.00000
As3 As 0.58327 0.08398 0.41550 1.00000
As4 As 0.08398 0.58327 0.91724 1.00000
As5 As 0.50003 0.99997 0.99997 1.00000
As6 As 0.99997 0.50003 0.50003 1.00000
As7 As 0.91724 0.41550 0.08398 1.00000
As8 As 0.41550 0.91724 0.58327 1.00000
As9 As 0.33276 0.83450 0.16602 1.00000
As10 As 0.83450 0.33276 0.66673 1.00000
As11 As 0.74997 0.25003 0.25003 1.00000
As12 As 0.25003 0.74997 0.74997 1.00000
