H2
Alexandria ALEXAlex-ID: agm089983222 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A_1257_spg1
H2
2025-03-26 23:34:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm089983222).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm089983222
data_agm089983222
_cell_length_a 6.65291
_cell_length_b 6.83674
_cell_length_c 7.73106
_cell_angle_alpha 90.88169
_cell_angle_beta 91.53419
_cell_angle_gamma 80.16134
_cell_volume 346.32417
_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 0.62187 0.98577 0.74972 1.00000
H2 H 0.39044 0.29163 0.26949 1.00000
H3 H 0.16227 0.02446 0.36468 1.00000
H4 H 0.51343 0.32629 0.61867 1.00000
H5 H 0.80791 0.14477 0.09077 1.00000
H6 H 0.82531 0.76434 0.29073 1.00000
H7 H 0.95256 0.00481 0.63210 1.00000
H8 H 0.24224 0.14685 0.65939 1.00000
H9 H 0.09125 0.39171 0.13882 1.00000
H10 H 0.87140 0.78615 0.92711 1.00000
H11 H 0.75033 0.46597 0.16184 1.00000
H12 H 0.18087 0.54664 0.74403 1.00000
H13 H 0.87903 0.70451 0.99133 1.00000
H14 H 0.82103 0.61010 0.66158 1.00000
H15 H 0.10456 0.53151 0.45024 1.00000
H16 H 0.91938 0.30792 0.82803 1.00000
H17 H 0.83820 0.04984 0.13895 1.00000
H18 H 0.54303 0.60553 0.34438 1.00000
H19 H 0.56576 0.67246 0.87184 1.00000
H20 H 0.12714 0.98442 0.91060 1.00000
H21 H 0.49510 0.68766 0.40313 1.00000
H22 H 0.76322 0.65571 0.58353 1.00000
H23 H 0.83369 0.31536 0.46513 1.00000
H24 H 0.23094 0.99700 0.94400 1.00000
H25 H 0.59412 0.01493 0.84053 1.00000
H26 H 0.65650 0.99445 0.46630 1.00000
H27 H 0.52250 0.96365 0.14917 1.00000
H28 H 0.29411 0.81921 0.58873 1.00000
H29 H 0.88041 0.26533 0.38535 1.00000
H30 H 0.93613 0.76690 0.30674 1.00000
H31 H 0.37162 0.80133 0.66125 1.00000
H32 H 0.20207 0.23564 0.60549 1.00000
H33 H 0.45577 0.28981 0.99935 1.00000
H34 H 0.80954 0.29838 0.81448 1.00000
H35 H 0.47532 0.62191 0.88196 1.00000
H36 H 0.27769 0.63190 0.15946 1.00000
H37 H 0.21848 0.51756 0.44981 1.00000
H38 H 0.67234 0.49371 0.09090 1.00000
H39 H 0.08659 0.28645 0.11376 1.00000
H40 H 0.13964 0.55052 0.83313 1.00000
H41 H 0.53891 0.42830 0.62971 1.00000
H42 H 0.50802 0.86854 0.10522 1.00000
H43 H 0.21455 0.69088 0.09033 1.00000
H44 H 0.40791 0.30425 0.91107 1.00000
H45 H 0.49782 0.28449 0.30286 1.00000
H46 H 0.95822 0.89482 0.62416 1.00000
H47 H 0.54275 0.00699 0.46307 1.00000
H48 H 0.20805 0.96864 0.28709 1.00000
