Ca2InH7
Alexandria ALEXAlex-ID: agm006206804 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_484_spg166
CaH10 In CaH2
2023-12-16 01:46:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006206804).
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 agm006206804
data_agm006206804
_cell_length_a 5.25978
_cell_length_b 5.26001
_cell_length_c 6.80056
_cell_angle_alpha 112.82095
_cell_angle_beta 67.17775
_cell_angle_gamma 120.00747
_cell_volume 145.67593
_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
H1 H 0.10054 0.77468 0.16246 1.00000
H2 H 0.84642 0.93704 0.83109 1.00000
H3 H 0.39216 0.48304 0.83143 1.00000
H4 H 0.10013 0.22827 0.16145 1.00000
H5 H 0.47330 0.85542 0.49674 1.00000
H6 H 0.55417 0.22803 0.16221 1.00000
H7 H 0.84622 0.48329 0.83231 1.00000
Ca1 Ca 0.36072 0.96805 0.83492 1.00000
Ca2 Ca 0.58563 0.74371 0.15856 1.00000
In1 In 0.97311 0.35586 0.99700 1.00000
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