Ac2H5O2
Alexandria ALEXAlex-ID: agm007282000 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_795_spg2
AcHO H2
2024-02-08 08:29:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007282000).
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 agm007282000
data_agm007282000
_cell_length_a 4.21855
_cell_length_b 4.22531
_cell_length_c 7.68415
_cell_angle_alpha 89.82336
_cell_angle_beta 107.85929
_cell_angle_gamma 120.04625
_cell_volume 110.95068
_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 0.49574 0.74652 0.21843 1.00000
Ac2 Ac 0.50426 0.25348 0.78157 1.00000
H1 H 0.71952 0.86136 0.61861 1.00000
H2 H 0.28048 0.13864 0.38139 1.00000
H3 H 0.89229 0.44238 0.49600 1.00000
H4 H 0.10771 0.55762 0.50400 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
O1 O 0.76135 0.37990 0.12787 1.00000
O2 O 0.23865 0.62010 0.87213 1.00000
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