MnTc2H7
Alexandria ALEXAlex-ID: agm006205644 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_511_spg12
H2 Tc4H3 MnH2
2024-02-06 16:23:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205644).
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 agm006205644
data_agm006205644
_cell_length_a 5.05484
_cell_length_b 5.05511
_cell_length_c 6.43334
_cell_angle_alpha 47.54220
_cell_angle_beta 47.54555
_cell_angle_gamma 32.91192
_cell_volume 63.44832
_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 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.82820 0.82819 0.57173 1.00000
Tc2 Tc 0.17180 0.17181 0.42827 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.43999 0.43980 0.21378 1.00000
H3 H 0.06958 0.06968 0.20243 1.00000
H4 H 0.93042 0.93032 0.79757 1.00000
H5 H 0.77011 0.77012 0.15659 1.00000
H6 H 0.22989 0.22987 0.84341 1.00000
H7 H 0.56001 0.56020 0.78622 1.00000
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