Pa(CrN2)2
Alexandria ALEXAlex-ID: agm006042633 · Space group: I4_1/amd (#141)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_191_spg122
Pa7N12 CrN2 CrN
2023-10-14 04:09:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006042633).
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 agm006042633
data_agm006042633
_cell_length_a 5.81781
_cell_length_b 5.81781
_cell_length_c 5.81879
_cell_angle_alpha 109.02841
_cell_angle_beta 109.02821
_cell_angle_gamma 110.35401
_cell_volume 151.59598
_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 0.25001 0.74998 0.49999 1.00000
Pa2 Pa 0.00001 0.99997 0.99999 1.00000
Cr1 Cr 0.62500 0.87509 0.25002 1.00000
Cr2 Cr 0.62502 0.37501 0.75011 1.00000
Cr3 Cr 0.12496 0.37496 0.74996 1.00000
Cr4 Cr 0.62499 0.37499 0.24993 1.00000
N1 N 0.91630 0.59603 0.67985 1.00000
N2 N 0.33389 0.15391 0.82039 1.00000
N3 N 0.91623 0.23649 0.32014 1.00000
N4 N 0.40396 0.08393 0.32040 1.00000
N5 N 0.76352 0.08354 0.67961 1.00000
N6 N 0.33358 0.51355 0.17961 1.00000
N7 N 0.84608 0.66633 0.17984 1.00000
N8 N 0.48647 0.66621 0.82016 1.00000
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