U3MnS6
Alexandria ALEXAlex-ID: agm003572275 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_331_spg36
U8MnS17 MnS U2S3
2022-04-02 07:29:35.560246
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003572275).
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 agm003572275
data_agm003572275
_cell_length_a 6.50646
_cell_length_b 8.37432
_cell_length_c 8.37432
_cell_angle_alpha 101.73178
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 446.76099
_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
U1 U 0.48219 0.92178 0.72473 1.00000
U2 U 0.98219 0.72473 0.92178 1.00000
U3 U 0.38642 0.39950 0.60050 1.00000
U4 U 0.88642 0.60050 0.39950 1.00000
U5 U 0.98219 0.07822 0.27527 1.00000
U6 U 0.48219 0.27527 0.07822 1.00000
Mn1 Mn 0.01738 0.19593 0.80407 1.00000
Mn2 Mn 0.51738 0.80407 0.19593 1.00000
S1 S 0.18431 0.69539 0.62904 1.00000
S2 S 0.68431 0.62904 0.69539 1.00000
S3 S 0.20284 0.43819 0.90402 1.00000
S4 S 0.70284 0.90402 0.43819 1.00000
S5 S 0.18109 0.03093 0.96907 1.00000
S6 S 0.66180 0.22693 0.77307 1.00000
S7 S 0.16180 0.77307 0.22693 1.00000
S8 S 0.68109 0.96907 0.03093 1.00000
S9 S 0.20284 0.09598 0.56181 1.00000
S10 S 0.70284 0.56181 0.09598 1.00000
S11 S 0.18431 0.37096 0.30461 1.00000
S12 S 0.68431 0.30461 0.37096 1.00000
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