CaMn3(InH6)2
Alexandria ALEXAlex-ID: agm006563293 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
MnH2 CaH10 Ca2MnH6 In
2024-01-27 06:05:49.020475
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006563293).
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 agm006563293
data_agm006563293
_cell_length_a 6.30500
_cell_length_b 6.30500
_cell_length_c 6.30500
_cell_angle_alpha 59.29337
_cell_angle_beta 59.29337
_cell_angle_gamma 59.29337
_cell_volume 174.37957
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.00000 0.50000 0.00000 1.00000
Mn3 Mn 0.00000 0.00000 0.50000 1.00000
In1 In 0.37729 0.37729 0.37729 1.00000
In2 In 0.62271 0.62271 0.62271 1.00000
H1 H 0.72764 0.72764 0.12714 1.00000
H2 H 0.13281 0.13281 0.55432 1.00000
H3 H 0.55432 0.13281 0.13281 1.00000
H4 H 0.12714 0.72764 0.72764 1.00000
H5 H 0.13281 0.55432 0.13281 1.00000
H6 H 0.72764 0.12714 0.72764 1.00000
H7 H 0.27236 0.27236 0.87286 1.00000
H8 H 0.86719 0.86719 0.44568 1.00000
H9 H 0.44568 0.86719 0.86719 1.00000
H10 H 0.87286 0.27236 0.27236 1.00000
H11 H 0.86719 0.44568 0.86719 1.00000
H12 H 0.27236 0.87286 0.27236 1.00000
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