Pa2VCrN5
Alexandria ALEXAlex-ID: agm005164121 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
Pa7N12 Cr2N VN CrN
2023-01-17 00:32:35.929460
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164121).
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 agm005164121
data_agm005164121
_cell_length_a 3.30003
_cell_length_b 6.65554
_cell_length_c 9.70165
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.35423
_cell_volume 206.43005
_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 0.85598 0.71197 0.80212 1.00000
Pa2 Pa 0.11234 0.22467 0.67875 1.00000
Pa3 Pa 0.14402 0.28803 0.30212 1.00000
Pa4 Pa 0.88766 0.77533 0.17875 1.00000
V1 V 0.54773 0.09546 0.96486 1.00000
V2 V 0.45227 0.90454 0.46486 1.00000
Cr1 Cr 0.79550 0.59100 0.50563 1.00000
Cr2 Cr 0.20450 0.40900 0.00563 1.00000
N1 N 0.36929 0.73859 0.00102 1.00000
N2 N 0.68619 0.37237 0.87326 1.00000
N3 N 0.49553 0.99106 0.78085 1.00000
N4 N 0.28529 0.57058 0.65508 1.00000
N5 N 0.94428 0.88856 0.56239 1.00000
N6 N 0.63071 0.26141 0.50102 1.00000
N7 N 0.31381 0.62763 0.37326 1.00000
N8 N 0.50447 0.00894 0.28085 1.00000
N9 N 0.71471 0.42942 0.15508 1.00000
N10 N 0.05572 0.11144 0.06239 1.00000
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