Th4CrMo3N8
Alexandria ALEXAlex-ID: agm046973969 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_63_spg12
Th3MoN6 Mo Cr
2024-08-15 00:30:09.805788
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm046973969).
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 agm046973969
data_agm046973969
_cell_length_a 6.51648
_cell_length_b 6.51648
_cell_length_c 6.51648
_cell_angle_alpha 63.50294
_cell_angle_beta 63.50294
_cell_angle_gamma 63.50294
_cell_volume 210.82637
_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
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.00000 0.00000 1.00000
Th3 Th 0.00000 0.50000 0.00000 1.00000
Th4 Th 0.00000 0.00000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.50000 0.50000 0.00000 1.00000
Mo3 Mo 0.00000 0.50000 0.50000 1.00000
N1 N 0.23055 0.23055 0.74923 1.00000
N2 N 0.23055 0.74923 0.23055 1.00000
N3 N 0.26216 0.26216 0.26216 1.00000
N4 N 0.74923 0.23055 0.23055 1.00000
N5 N 0.25077 0.76945 0.76945 1.00000
N6 N 0.73784 0.73784 0.73784 1.00000
N7 N 0.76945 0.25077 0.76945 1.00000
N8 N 0.76945 0.76945 0.25077 1.00000
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