Pa2CuNiS5
Alexandria ALEXAlex-ID: agm005157633 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_198_spg36
PaCuS3 Pa6Ni3S14 Ni3S2 Cu
2023-01-19 13:53:22.415054
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005157633).
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 agm005157633
data_agm005157633
_cell_length_a 3.80636
_cell_length_b 8.21224
_cell_length_c 10.98712
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.40007
_cell_volume 334.09340
_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
Pa1 Pa 0.87408 0.74816 0.78999 1.00000
Pa2 Pa 0.11972 0.23945 0.67828 1.00000
Pa3 Pa 0.12592 0.25184 0.28999 1.00000
Pa4 Pa 0.88028 0.76055 0.17828 1.00000
Cu1 Cu 0.57740 0.15481 0.96258 1.00000
Cu2 Cu 0.42260 0.84519 0.46258 1.00000
Ni1 Ni 0.75740 0.51481 0.57712 1.00000
Ni2 Ni 0.24260 0.48519 0.07712 1.00000
S1 S 0.36226 0.72451 0.98683 1.00000
S2 S 0.69163 0.38326 0.83381 1.00000
S3 S 0.50201 0.00402 0.78064 1.00000
S4 S 0.29544 0.59089 0.64954 1.00000
S5 S 0.96342 0.92684 0.56517 1.00000
S6 S 0.63774 0.27549 0.48683 1.00000
S7 S 0.30837 0.61674 0.33381 1.00000
S8 S 0.49799 0.99598 0.28064 1.00000
S9 S 0.70456 0.40911 0.14954 1.00000
S10 S 0.03658 0.07316 0.06517 1.00000
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