Na4HfMo3N8
Alexandria ALEXAlex-ID: agm044252808 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Mo15N16 Na15Mo7N19 MoN2 NaHf2N3
2024-08-15 00:51:20.108820
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044252808).
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
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# CIF generated by HEAS from Alexandria entry agm044252808
data_agm044252808
_cell_length_a 6.74543
_cell_length_b 6.74543
_cell_length_c 6.74543
_cell_angle_alpha 54.35811
_cell_angle_beta 54.35811
_cell_angle_gamma 54.35811
_cell_volume 188.46539
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.50000 0.00000 0.00000 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.00000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.50000 0.50000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.50000 1.00000
Mo3 Mo 0.00000 0.50000 0.50000 1.00000
N1 N 0.76176 0.27856 0.76176 1.00000
N2 N 0.76176 0.76176 0.27856 1.00000
N3 N 0.73376 0.73376 0.73376 1.00000
N4 N 0.27856 0.76176 0.76176 1.00000
N5 N 0.72144 0.23824 0.23824 1.00000
N6 N 0.26624 0.26624 0.26624 1.00000
N7 N 0.23824 0.23824 0.72144 1.00000
N8 N 0.23824 0.72144 0.23824 1.00000
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