Mn4P6SN12
Alexandria ALEXAlex-ID: agm005228525 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C6D12_11_spg121
Mn2S3 MnN P3N5 MnP
2024-10-06 04:13:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228525).
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 agm005228525
data_agm005228525
_cell_length_a 7.11169
_cell_length_b 7.11169
_cell_length_c 7.11169
_cell_angle_alpha 83.63596
_cell_angle_beta 63.60370
_cell_angle_gamma 116.39630
_cell_volume 266.40694
_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
Mn1 Mn 0.22576 0.26520 0.73480 1.00000
Mn2 Mn 0.77424 0.03944 0.96056 1.00000
Mn3 Mn 1.00000 0.73480 0.03944 1.00000
Mn4 Mn 1.00000 0.96056 0.26520 1.00000
P1 P 0.66588 0.49355 0.50645 1.00000
P2 P 0.33412 0.82766 0.17234 1.00000
P3 P 1.00000 0.50645 0.82766 1.00000
P4 P 1.00000 0.17234 0.49355 1.00000
P5 P 0.50000 0.50000 0.00000 1.00000
P6 P 0.50000 0.00000 0.50000 1.00000
S1 S 0.00000 0.50000 0.50000 1.00000
N1 N 0.38421 0.49562 0.50438 1.00000
N2 N 0.49180 0.44917 0.78448 1.00000
N3 N 0.49180 0.21552 0.55083 1.00000
N4 N 0.61579 0.11141 0.88859 1.00000
N5 N 0.50820 0.72372 0.04263 1.00000
N6 N 0.50820 0.95737 0.27628 1.00000
N7 N 1.00000 0.50438 0.11141 1.00000
N8 N 0.76635 0.55083 0.95737 1.00000
N9 N 0.23365 0.78448 0.72372 1.00000
N10 N 1.00000 0.88859 0.49562 1.00000
N11 N 0.23365 0.27628 0.21552 1.00000
N12 N 0.76635 0.04263 0.44917 1.00000
