ThMn12H7
Alexandria ALEXAlex-ID: agm073030403 · Space group: Fmm2 (#42)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB7C12_433_spg42
Mn2H ThMnH5 Mn
2024-10-29 00:16:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073030403).
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 agm073030403
data_agm073030403
_cell_length_a 8.85546
_cell_length_b 6.58858
_cell_length_c 6.85908
_cell_angle_alpha 82.34655
_cell_angle_beta 47.50920
_cell_angle_gamma 50.14425
_cell_volume 192.17825
_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
Th1 Th 0.01405 0.01405 0.98595 1.00000
Mn1 Mn 0.50391 0.26970 0.73030 1.00000
Mn2 Mn 0.26970 0.50391 0.49609 1.00000
Mn3 Mn 0.76071 0.49722 0.50278 1.00000
Mn4 Mn 0.49722 0.76071 0.23929 1.00000
Mn5 Mn 0.37053 0.01372 0.98628 1.00000
Mn6 Mn 0.01372 0.37053 0.62947 1.00000
Mn7 Mn 0.01631 0.63335 0.36665 1.00000
Mn8 Mn 0.63335 0.01631 0.98369 1.00000
Mn9 Mn 0.50224 0.99408 0.49776 1.00000
Mn10 Mn 0.99408 0.50224 0.00592 1.00000
Mn11 Mn 0.00626 0.00626 0.49374 1.00000
Mn12 Mn 0.50626 0.50626 0.99374 1.00000
H1 H 0.44404 0.57170 0.80173 1.00000
H2 H 0.57170 0.44404 0.18253 1.00000
H3 H 0.81747 0.19827 0.42830 1.00000
H4 H 0.19827 0.81747 0.55596 1.00000
H5 H 0.19797 0.56756 0.80203 1.00000
H6 H 0.56756 0.19797 0.43244 1.00000
H7 H 0.63906 0.63906 0.36094 1.00000
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