ErPa2CuN5
Alexandria ALEXAlex-ID: agm005158293 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
ErN6 Pa7N12 Cu ErN
2023-01-16 20:14:37.094750
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158293).
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 agm005158293
data_agm005158293
_cell_length_a 3.39530
_cell_length_b 6.92121
_cell_length_c 10.50446
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.19854
_cell_volume 239.30966
_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 0.81906 0.63813 0.48473 1.00000
Er2 Er 0.18094 0.36187 0.98473 1.00000
Pa1 Pa 0.87591 0.75182 0.78269 1.00000
Pa2 Pa 0.13600 0.27199 0.67275 1.00000
Pa3 Pa 0.12409 0.24818 0.28269 1.00000
Pa4 Pa 0.86400 0.72801 0.17275 1.00000
Cu1 Cu 0.49439 0.98878 0.99103 1.00000
Cu2 Cu 0.50561 0.01122 0.49103 1.00000
N1 N 0.34524 0.69048 0.02825 1.00000
N2 N 0.70102 0.40205 0.82088 1.00000
N3 N 0.48726 0.97453 0.80399 1.00000
N4 N 0.30487 0.60973 0.65348 1.00000
N5 N 0.97141 0.94283 0.58617 1.00000
N6 N 0.65476 0.30952 0.52825 1.00000
N7 N 0.29898 0.59795 0.32088 1.00000
N8 N 0.51274 0.02547 0.30399 1.00000
N9 N 0.69513 0.39027 0.15348 1.00000
N10 N 0.02859 0.05717 0.08617 1.00000
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