Hf2MnS4
Alexandria ALEXAlex-ID: agm006050331 · Space group: Fd-3m (#227)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
HfS2 Mn
2023-10-16 06:14:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006050331).
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 agm006050331
data_agm006050331
_cell_length_a 7.40307
_cell_length_b 7.40307
_cell_length_c 7.40726
_cell_angle_alpha 59.98305
_cell_angle_beta 59.98309
_cell_angle_gamma 89.94236
_cell_volume 287.05340
_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 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
Hf3 Hf 0.00000 0.00000 0.00000 1.00000
Hf4 Hf 0.50000 0.00000 0.00000 1.00000
Mn1 Mn 0.87493 0.62507 0.75000 1.00000
Mn2 Mn 0.12507 0.37493 0.25000 1.00000
S1 S 0.25443 0.76224 0.99159 1.00000
S2 S 0.74557 0.23776 0.00841 1.00000
S3 S 0.26224 0.75443 0.49159 1.00000
S4 S 0.25393 0.24607 0.50838 1.00000
S5 S 0.25393 0.24606 0.99162 1.00000
S6 S 0.74606 0.75393 0.49162 1.00000
S7 S 0.73776 0.24557 0.50841 1.00000
S8 S 0.74607 0.75393 0.00838 1.00000
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