ErSc(MoN3)2
Alexandria ALEXAlex-ID: agm004980201 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_568_spg15
ErMoN3 MoN2 ScN
2022-07-29 02:12:53.836762
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004980201).
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 agm004980201
data_agm004980201
_cell_length_a 6.18925
_cell_length_b 7.37822
_cell_length_c 7.37822
_cell_angle_alpha 79.83347
_cell_angle_beta 71.11981
_cell_angle_gamma 71.11981
_cell_volume 300.67907
_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
Er1 Er 0.25000 0.90742 0.09258 1.00000
Er2 Er 0.75000 0.09258 0.90742 1.00000
Sc1 Sc 0.25000 0.27308 0.72692 1.00000
Sc2 Sc 0.75000 0.72692 0.27308 1.00000
Mo1 Mo 0.31103 0.79328 0.62092 1.00000
Mo2 Mo 0.18897 0.37908 0.20672 1.00000
Mo3 Mo 0.68897 0.20672 0.37908 1.00000
Mo4 Mo 0.81103 0.62092 0.79328 1.00000
N1 N 0.16769 0.99689 0.78174 1.00000
N2 N 0.33231 0.21826 0.00311 1.00000
N3 N 0.83231 0.00311 0.21826 1.00000
N4 N 0.66769 0.78174 0.99689 1.00000
N5 N 0.34245 0.87191 0.37358 1.00000
N6 N 0.15755 0.62642 0.12809 1.00000
N7 N 0.65755 0.12809 0.62642 1.00000
N8 N 0.84245 0.37358 0.87191 1.00000
N9 N 0.13595 0.60143 0.68617 1.00000
N10 N 0.36405 0.31383 0.39857 1.00000
N11 N 0.86405 0.39857 0.31383 1.00000
N12 N 0.63595 0.68617 0.60143 1.00000
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