PmSc2TcN4
Alexandria ALEXAlex-ID: agm004782151 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_342_spg63
PmTcN2 ScN
2023-01-27 22:18:41.438499
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004782151).
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 agm004782151
data_agm004782151
_cell_length_a 3.33526
_cell_length_b 5.87426
_cell_length_c 11.03373
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.49241
_cell_volume 207.28107
_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
Pm1 Pm 0.12302 0.24605 0.75000 1.00000
Pm2 Pm 0.87698 0.75395 0.25000 1.00000
Sc1 Sc 0.36878 0.73757 0.53717 1.00000
Sc2 Sc 0.63122 0.26243 0.03717 1.00000
Sc3 Sc 0.63122 0.26243 0.46283 1.00000
Sc4 Sc 0.36878 0.73757 0.96283 1.00000
Tc1 Tc 0.86150 0.72300 0.75000 1.00000
Tc2 Tc 0.13850 0.27700 0.25000 1.00000
N1 N 0.25993 0.51987 0.11895 1.00000
N2 N 0.74007 0.48013 0.61895 1.00000
N3 N 0.74007 0.48013 0.88105 1.00000
N4 N 0.25993 0.51987 0.38105 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.44989 0.89979 0.75000 1.00000
N8 N 0.55011 0.10021 0.25000 1.00000
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