CaH6C
Alexandria ALEXAlex-ID: agm079336929 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_274_spg12
H4C CaH2
2025-06-27 10:07:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079336929).
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 agm079336929
data_agm079336929
_cell_length_a 3.71226
_cell_length_b 8.43966
_cell_length_c 3.70422
_cell_angle_alpha 89.58464
_cell_angle_beta 60.08019
_cell_angle_gamma 94.78580
_cell_volume 100.07540
_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 0.63045 0.34421 0.73923 1.00000
H1 H 0.60090 0.73823 0.01448 1.00000
H2 H 0.94311 0.82808 0.50132 1.00000
H3 H 0.73934 0.94852 0.94335 1.00000
H4 H 0.32411 0.44698 0.39092 1.00000
H5 H 0.40350 0.85917 0.76675 1.00000
H6 H 0.93690 0.24127 0.08805 1.00000
C1 C 0.67170 0.84353 0.80592 1.00000
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