H2
Alexandria ALEXAlex-ID: agm073137845 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A_832_spg6
H2
2025-01-31 17:50:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073137845).
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 agm073137845
data_agm073137845
_cell_length_a 2.73606
_cell_length_b 4.78085
_cell_length_c 6.98031
_cell_angle_alpha 96.58062
_cell_angle_beta 101.66349
_cell_angle_gamma 91.67582
_cell_volume 88.70376
_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 0.30894 0.68557 0.34350 1.00000
H2 H 0.14581 0.87619 0.62323 1.00000
H3 H 0.79993 0.07612 0.31799 1.00000
H4 H 0.67005 0.42315 0.65181 1.00000
H5 H 0.65198 0.69569 0.98096 1.00000
H6 H 0.36290 0.22833 0.03312 1.00000
H7 H 0.49169 0.58051 0.31946 1.00000
H8 H 0.04732 0.85539 0.71333 1.00000
H9 H 0.00110 0.19117 0.35122 1.00000
H10 H 0.52072 0.30723 0.68056 1.00000
H11 H 0.85938 0.80572 0.01949 1.00000
H12 H 0.14017 0.27492 0.96532 1.00000
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