Hf(MnS2)3
Alexandria ALEXAlex-ID: agm006017971 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_57_spg146
Mn2S3 MnS HfS2
2023-09-22 09:39:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006017971).
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
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# CIF generated by HEAS from Alexandria entry agm006017971
data_agm006017971
_cell_length_a 6.23507
_cell_length_b 6.23507
_cell_length_c 6.73114
_cell_angle_alpha 62.40937
_cell_angle_beta 62.40936
_cell_angle_gamma 60.00000
_cell_volume 191.49029
_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
Hf1 Hf 0.84398 0.84398 0.46806 1.00000
Mn1 Mn 0.34797 0.34797 0.95608 1.00000
Mn2 Mn 0.65592 0.65592 0.03224 1.00000
Mn3 Mn 0.15857 0.15857 0.52429 1.00000
S1 S 0.93549 0.55491 0.25068 1.00000
S2 S 0.25892 0.93549 0.25068 1.00000
S3 S 0.55491 0.25892 0.25068 1.00000
S4 S 0.05663 0.42424 0.75576 1.00000
S5 S 0.76337 0.05663 0.75576 1.00000
S6 S 0.42424 0.76337 0.75576 1.00000
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