Li2Pr(MoN2)3
Alexandria ALEXAlex-ID: agm045117149 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_42_spg12
PrMoN3 Li6MoN4 MoN
2024-08-08 01:01:00.852198
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045117149).
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 agm045117149
data_agm045117149
_cell_length_a 5.34253
_cell_length_b 5.34253
_cell_length_c 5.75306
_cell_angle_alpha 82.11866
_cell_angle_beta 82.11866
_cell_angle_gamma 120.95056
_cell_volume 135.26473
_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
Li1 Li 0.66984 0.33016 0.00000 1.00000
Li2 Li 0.33016 0.66984 0.00000 1.00000
Pr1 Pr 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.81137 0.18863 0.50000 1.00000
Mo2 Mo 0.18863 0.81137 0.50000 1.00000
Mo3 Mo 0.50000 0.50000 0.50000 1.00000
N1 N 0.55624 0.90587 0.27190 1.00000
N2 N 0.75668 0.75668 0.69820 1.00000
N3 N 0.44376 0.09413 0.72810 1.00000
N4 N 0.90587 0.55624 0.27190 1.00000
N5 N 0.24332 0.24332 0.30180 1.00000
N6 N 0.09413 0.44376 0.72810 1.00000
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