MnNiP6
Alexandria ALEXAlex-ID: agm005802736 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_89_spg12
MnP4 NiP2
2023-07-25 01:36:11.400306
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802736).
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 agm005802736
data_agm005802736
_cell_length_a 6.80602
_cell_length_b 6.80602
_cell_length_c 6.75755
_cell_angle_alpha 109.31282
_cell_angle_beta 109.57643
_cell_angle_gamma 109.81303
_cell_volume 240.09899
_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 0.00000 0.00000 0.50000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.00000 1.00000
P1 P 0.14449 0.64722 0.79172 1.00000
P2 P 0.85551 0.35278 0.20828 1.00000
P3 P 0.85434 0.64870 0.50305 1.00000
P4 P 0.14566 0.35130 0.49695 1.00000
P5 P 0.79286 0.14125 0.64451 1.00000
P6 P 0.20714 0.85875 0.35549 1.00000
P7 P 0.50327 0.85166 0.64451 1.00000
P8 P 0.49673 0.14834 0.35549 1.00000
P9 P 0.65230 0.79276 0.14785 1.00000
P10 P 0.34770 0.20724 0.85215 1.00000
P11 P 0.64491 0.50445 0.85215 1.00000
P12 P 0.35509 0.49555 0.14785 1.00000
Get direct link