Zr3(PaC2)2
Alexandria ALEXAlex-ID: agm005689545 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_761_spg12
Zr6C5 Pa6C5 Pa
2023-06-26 19:46:25.666957
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689545).
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 agm005689545
data_agm005689545
_cell_length_a 3.35319
_cell_length_b 5.78675
_cell_length_c 7.92382
_cell_angle_alpha 72.49656
_cell_angle_beta 77.78448
_cell_angle_gamma 73.15820
_cell_volume 139.03564
_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
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.21770 0.38761 0.17699 1.00000
Zr3 Zr 0.78230 0.61239 0.82301 1.00000
Pa1 Pa 0.58889 0.22868 0.59354 1.00000
Pa2 Pa 0.41111 0.77132 0.40646 1.00000
C1 C 0.81269 0.07641 0.29820 1.00000
C2 C 0.18731 0.92359 0.70180 1.00000
C3 C 0.39533 0.30933 0.90001 1.00000
C4 C 0.60467 0.69067 0.09999 1.00000
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