Ac2H5C2
Alexandria ALEXAlex-ID: agm007138256 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1474_spg44
Ac4H9 AcH3 C
2024-01-27 19:42:55.106472
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007138256).
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 agm007138256
data_agm007138256
_cell_length_a 11.22679
_cell_length_b 11.22679
_cell_length_c 11.22679
_cell_angle_alpha 159.13083
_cell_angle_beta 149.03039
_cell_angle_gamma 37.64252
_cell_volume 259.05582
_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
Ac1 Ac 0.43478 0.90705 0.52773 1.00000
Ac2 Ac 0.30958 0.70978 0.59980 1.00000
Ac3 Ac 0.89002 0.29022 0.59980 1.00000
Ac4 Ac 0.62068 0.09295 0.52773 1.00000
H1 H 0.87535 0.90125 0.40268 1.00000
H2 H 0.50144 0.09875 0.97410 1.00000
H3 H 0.87535 0.47266 0.97410 1.00000
H4 H 0.50144 0.52734 0.40268 1.00000
H5 H 0.28357 0.45996 0.82361 1.00000
H6 H 0.09916 0.04312 0.05604 1.00000
H7 H 0.01293 0.95688 0.05604 1.00000
H8 H 0.36366 0.54004 0.82361 1.00000
H9 H 0.85118 0.77445 0.62563 1.00000
H10 H 0.85118 0.22555 0.07673 1.00000
C1 C 0.36927 0.31080 0.05847 1.00000
C2 C 0.74767 0.68920 0.05847 1.00000
C3 C 0.45032 0.50000 0.95032 1.00000
C4 C 0.95406 0.00000 0.95406 1.00000
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