Mn2Nb2S7
Alexandria ALEXAlex-ID: agm003318697 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C7_505_spg12
Mn(NbS2)4 MnS2
2022-01-22 14:12:52.846399
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003318697).
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 agm003318697
data_agm003318697
_cell_length_a 6.52947
_cell_length_b 6.34802
_cell_length_c 6.34802
_cell_angle_alpha 112.77595
_cell_angle_beta 93.99049
_cell_angle_gamma 93.99049
_cell_volume 240.67906
_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 0.35112 0.26556 0.26556 1.00000
Mn2 Mn 0.64888 0.73444 0.73444 1.00000
Nb1 Nb 1.00000 0.35135 0.64865 1.00000
Nb2 Nb 0.00000 0.64865 0.35135 1.00000
S1 S 0.78973 0.95790 0.55753 1.00000
S2 S 0.21027 0.44247 0.04210 1.00000
S3 S 0.21027 0.04210 0.44247 1.00000
S4 S 0.78973 0.55753 0.95790 1.00000
S5 S 0.50000 0.00000 0.00000 1.00000
S6 S 0.27524 0.60240 0.60240 1.00000
S7 S 0.72476 0.39760 0.39760 1.00000
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