Sc2H7C
Alexandria ALEXAlex-ID: agm006201289 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_892_spg1
H4C ScH2 C
2023-11-04 16:20:59
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201289).
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 agm006201289
data_agm006201289
_cell_length_a 5.23753
_cell_length_b 6.26019
_cell_length_c 6.32356
_cell_angle_alpha 126.61393
_cell_angle_beta 56.86880
_cell_angle_gamma 146.61323
_cell_volume 91.02544
_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
Sc1 Sc 0.62500 0.16123 0.74327 1.00000
Sc2 Sc 0.57041 0.78112 0.99655 1.00000
H1 H 0.00665 0.62065 0.31623 1.00000
H2 H 0.92054 0.66214 0.74196 1.00000
H3 H 0.35781 0.64198 0.70416 1.00000
H4 H 0.26090 0.25690 0.94751 1.00000
H5 H 0.68025 0.96540 0.35164 1.00000
H6 H 0.45035 0.15207 0.29974 1.00000
H7 H 0.62240 0.45871 0.19412 1.00000
C1 C 0.73808 0.35720 0.17297 1.00000
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