Th2In(H4Rh)3
Alexandria ALEXAlex-ID: agm006512059 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_198_spg1
ThH6Rh InRh
2024-02-26 10:35:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006512059).
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 agm006512059
data_agm006512059
_cell_length_a 4.94931
_cell_length_b 6.24727
_cell_length_c 7.34854
_cell_angle_alpha 116.46622
_cell_angle_beta 93.34617
_cell_angle_gamma 106.51629
_cell_volume 190.42181
_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
Th1 Th 0.54937 0.54230 0.26453 1.00000
Th2 Th 0.38774 0.27348 0.64450 1.00000
In1 In 0.94860 0.93198 0.94637 1.00000
H1 H 0.88157 0.27327 0.68924 1.00000
H2 H 0.53771 0.16011 0.30840 1.00000
H3 H 0.70943 0.55759 0.97179 1.00000
H4 H 0.44490 0.87606 0.53672 1.00000
H5 H 0.95964 0.89879 0.52560 1.00000
H6 H 0.27270 0.70004 0.08724 1.00000
H7 H 0.02858 0.52950 0.22560 1.00000
H8 H 0.37692 0.72495 0.78172 1.00000
H9 H 0.22925 0.29727 0.94079 1.00000
H10 H 0.77563 0.55502 0.57587 1.00000
H11 H 0.22968 0.43286 0.45401 1.00000
H12 H 0.63196 0.17662 0.96836 1.00000
Rh1 Rh 0.95222 0.40934 0.95912 1.00000
Rh2 Rh 0.12230 0.71592 0.56993 1.00000
Rh3 Rh 0.46180 0.94488 0.05019 1.00000
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