Na3MnAs3
Alexandria ALEXAlex-ID: agm047237571 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_34_spg12
Na3As MnAs NaAs
2024-11-07 23:14:41.648082
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047237571).
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 agm047237571
data_agm047237571
_cell_length_a 5.97241
_cell_length_b 5.97241
_cell_length_c 14.01591
_cell_angle_alpha 66.65827
_cell_angle_beta 66.65827
_cell_angle_gamma 44.31520
_cell_volume 315.68778
_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 0.14385 0.14385 0.87143 1.00000
Na2 Na 0.85615 0.85615 0.12857 1.00000
Na3 Na 0.47741 0.47741 0.28039 1.00000
Na4 Na 0.52259 0.52259 0.71961 1.00000
Na5 Na 0.32040 0.32040 0.58049 1.00000
Na6 Na 0.67960 0.67960 0.41951 1.00000
Mn1 Mn 0.17036 0.17036 0.09237 1.00000
Mn2 Mn 0.82964 0.82964 0.90763 1.00000
As1 As 0.40748 0.40748 0.95299 1.00000
As2 As 0.59252 0.59252 0.04701 1.00000
As3 As 0.03287 0.03287 0.57508 1.00000
As4 As 0.96713 0.96713 0.42492 1.00000
As5 As 0.18953 0.18953 0.26713 1.00000
As6 As 0.81047 0.81047 0.73287 1.00000
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