CaGe(H3Rh)2
Alexandria ALEXAlex-ID: agm007996181 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_875_spg15
Ge2Rh3 GeH8 Ca3(H6Rh)2 H2
2024-03-05 13:47:47.880650
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007996181).
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 agm007996181
data_agm007996181
_cell_length_a 7.29711
_cell_length_b 7.29711
_cell_length_c 4.25460
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 116.22158
_cell_volume 203.23489
_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 0.15872 0.84128 0.75000 1.00000
Ca2 Ca 0.84128 0.15872 0.25000 1.00000
Ge1 Ge 0.58555 0.41445 0.75000 1.00000
Ge2 Ge 0.41445 0.58555 0.25000 1.00000
H1 H 0.06513 0.43859 0.53634 1.00000
H2 H 0.56141 0.93487 0.96366 1.00000
H3 H 0.93487 0.56141 0.46366 1.00000
H4 H 0.43859 0.06513 0.03634 1.00000
H5 H 0.17111 0.17111 0.50000 1.00000
H6 H 0.82889 0.82889 0.00000 1.00000
H7 H 0.82889 0.82889 0.50000 1.00000
H8 H 0.17111 0.17111 0.00000 1.00000
H9 H 0.06513 0.43859 0.96366 1.00000
H10 H 0.56141 0.93487 0.53634 1.00000
H11 H 0.93487 0.56141 0.03634 1.00000
H12 H 0.43859 0.06513 0.46366 1.00000
Rh1 Rh 0.38420 0.21870 0.25000 1.00000
Rh2 Rh 0.78130 0.61580 0.25000 1.00000
Rh3 Rh 0.61580 0.78130 0.75000 1.00000
Rh4 Rh 0.21870 0.38420 0.75000 1.00000
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