ScMnH6Pt
Alexandria ALEXAlex-ID: agm007016558 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_3_spg74
MnH2 ScPt3 Sc2MnH6 H2
2024-01-28 04:50:14.250403
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016558).
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 agm007016558
data_agm007016558
_cell_length_a 5.90597
_cell_length_b 5.90597
_cell_length_c 5.90597
_cell_angle_alpha 117.86341
_cell_angle_beta 121.84944
_cell_angle_gamma 90.28337
_cell_volume 145.76090
_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
Sc1 Sc 0.94325 0.19325 0.75000 1.00000
Sc2 Sc 0.05675 0.80675 0.25000 1.00000
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
H1 H 0.38878 0.13878 0.25000 1.00000
H2 H 0.83155 0.58155 0.25000 1.00000
H3 H 0.88268 0.15632 0.31345 1.00000
H4 H 0.34287 0.56924 0.18655 1.00000
H5 H 0.34287 0.15632 0.77364 1.00000
H6 H 0.88268 0.56924 0.72636 1.00000
H7 H 0.61122 0.86122 0.75000 1.00000
H8 H 0.16845 0.41845 0.75000 1.00000
H9 H 0.11732 0.84368 0.68655 1.00000
H10 H 0.65713 0.43076 0.81345 1.00000
H11 H 0.65713 0.84368 0.22636 1.00000
H12 H 0.11732 0.43076 0.27364 1.00000
Pt1 Pt 0.50000 0.50000 0.50000 1.00000
Pt2 Pt 0.50000 0.00000 0.00000 1.00000
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