H2
Alexandria ALEXAlex-ID: agm077207414 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A_1121_spg1
H2
2025-02-06 07:04:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077207414).
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 agm077207414
data_agm077207414
_cell_length_a 5.80846
_cell_length_b 6.00603
_cell_length_c 6.29963
_cell_angle_alpha 107.27466
_cell_angle_beta 109.28099
_cell_angle_gamma 106.49133
_cell_volume 179.42183
_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 0.86582 0.41740 0.25788 1.00000
H2 H 0.06378 0.04911 0.38831 1.00000
H3 H 0.56768 0.52736 0.58801 1.00000
H4 H 0.03328 0.62124 0.07004 1.00000
H5 H 0.36029 0.00291 0.14972 1.00000
H6 H 0.49116 0.08195 0.15806 1.00000
H7 H 0.02630 0.90701 0.72921 1.00000
H8 H 0.88755 0.24156 0.68077 1.00000
H9 H 0.29625 0.63786 0.80277 1.00000
H10 H 0.18369 0.14144 0.39122 1.00000
H11 H 0.59698 0.43819 0.50012 1.00000
H12 H 0.37944 0.74330 0.44581 1.00000
H13 H 0.06280 0.81879 0.64833 1.00000
H14 H 0.95057 0.62681 0.95374 1.00000
H15 H 0.77482 0.12662 0.56680 1.00000
H16 H 0.35902 0.86116 0.49878 1.00000
H17 H 0.56489 0.28710 0.84500 1.00000
H18 H 0.68023 0.69786 0.28689 1.00000
H19 H 0.94737 0.40311 0.36866 1.00000
H20 H 0.83098 0.97421 0.00002 1.00000
H21 H 0.29659 0.50779 0.75910 1.00000
H22 H 0.44606 0.21734 0.85920 1.00000
H23 H 0.73454 0.97069 0.88435 1.00000
H24 H 0.59991 0.69920 0.16720 1.00000
