NdTh2MnN5
Alexandria ALEXAlex-ID: agm005147067 · Space group: I4/mcm (#140)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_41_spg140
Th3MnN6 NdThMnN3 NdN
2023-01-16 19:38:57.456214
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005147067).
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 agm005147067
data_agm005147067
_cell_length_a 6.76557
_cell_length_b 6.76557
_cell_length_c 7.40704
_cell_angle_alpha 117.17426
_cell_angle_beta 117.17426
_cell_angle_gamma 90.00000
_cell_volume 258.84057
_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
Nd1 Nd 0.25000 0.25000 0.50000 1.00000
Nd2 Nd 0.75000 0.75000 0.50000 1.00000
Th1 Th 0.17554 0.32446 0.00000 1.00000
Th2 Th 0.67554 0.17554 1.00000 1.00000
Th3 Th 0.32446 0.82446 0.00000 1.00000
Th4 Th 0.82446 0.67554 0.00000 1.00000
Mn1 Mn 0.25000 0.75000 0.50000 1.00000
Mn2 Mn 0.75000 0.25000 0.50000 1.00000
N1 N 0.00196 0.50196 0.28788 1.00000
N2 N 0.71408 0.21408 0.71212 1.00000
N3 N 0.99804 0.49804 0.71212 1.00000
N4 N 0.21408 0.99804 0.71212 1.00000
N5 N 0.49804 0.71408 0.71212 1.00000
N6 N 0.78592 0.00196 0.28788 1.00000
N7 N 0.50196 0.28592 0.28788 1.00000
N8 N 0.28592 0.78592 0.28788 1.00000
N9 N 0.50000 0.50000 0.00000 1.00000
N10 N 0.00000 0.00000 0.00000 1.00000
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