Ba2MnCuH6
Alexandria ALEXAlex-ID: agm004929675 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
Ba2MnH6 Cu
2022-07-23 13:12:20.814308
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004929675).
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 agm004929675
data_agm004929675
_cell_length_a 5.53331
_cell_length_b 5.53332
_cell_length_c 5.68040
_cell_angle_alpha 60.83137
_cell_angle_beta 60.83151
_cell_angle_gamma 89.94458
_cell_volume 126.06263
_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
Ba1 Ba 0.75010 0.24989 0.50001 1.00000
Ba2 Ba 0.24990 0.75011 0.49999 1.00000
Mn1 Mn 1.00000 1.00000 0.00000 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
H1 H 0.20917 0.20917 0.58128 1.00000
H2 H 0.77375 0.77375 0.00021 1.00000
H3 H 0.22652 0.77348 0.00000 1.00000
H4 H 0.77348 0.22652 0.00000 1.00000
H5 H 0.22625 0.22625 0.99979 1.00000
H6 H 0.79083 0.79083 0.41872 1.00000
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