H2
Alexandria ALEXAlex-ID: agm090403464 · 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_1258_spg1
H2
2025-03-26 23:36:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090403464).
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 agm090403464
data_agm090403464
_cell_length_a 6.67456
_cell_length_b 7.11240
_cell_length_c 7.25260
_cell_angle_alpha 83.89109
_cell_angle_beta 89.90473
_cell_angle_gamma 86.67421
_cell_volume 341.76116
_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 0.19892 0.47525 0.28751 1.00000
H2 H 0.88739 0.46916 0.93700 1.00000
H3 H 0.56205 0.70752 0.31343 1.00000
H4 H 0.55134 0.56521 0.69849 1.00000
H5 H 0.83182 0.20454 0.62029 1.00000
H6 H 0.83317 0.70939 0.11797 1.00000
H7 H 0.25263 0.24003 0.08197 1.00000
H8 H 0.21778 0.92675 0.21960 1.00000
H9 H 0.85733 0.94178 0.34968 1.00000
H10 H 0.21994 0.56173 0.33289 1.00000
H11 H 0.88689 0.93588 0.44958 1.00000
H12 H 0.19930 0.37210 0.64003 1.00000
H13 H 0.15138 0.15293 0.42538 1.00000
H14 H 0.49459 0.97527 0.63481 1.00000
H15 H 0.92618 0.04331 0.03921 1.00000
H16 H 0.19924 0.97815 0.78377 1.00000
H17 H 0.50090 0.34176 0.51001 1.00000
H18 H 0.83620 0.59855 0.49524 1.00000
H19 H 0.26075 0.13057 0.44474 1.00000
H20 H 0.15871 0.66566 0.91499 1.00000
H21 H 0.58368 0.48033 0.07243 1.00000
H22 H 0.49577 0.47956 0.13672 1.00000
H23 H 0.58915 0.86258 0.95097 1.00000
H24 H 0.55428 0.19451 0.81961 1.00000
H25 H 0.25611 0.62108 0.95366 1.00000
H26 H 0.86257 0.40844 0.86312 1.00000
H27 H 0.82556 0.08714 0.00835 1.00000
H28 H 0.16267 0.29558 0.03936 1.00000
H29 H 0.58311 0.98462 0.57166 1.00000
H30 H 0.53809 0.06096 0.20504 1.00000
H31 H 0.19659 0.86025 0.14978 1.00000
H32 H 0.58708 0.36836 0.44839 1.00000
H33 H 0.88401 0.35476 0.30186 1.00000
H34 H 0.23676 0.72750 0.58982 1.00000
H35 H 0.91398 0.53583 0.54943 1.00000
H36 H 0.92326 0.17563 0.67830 1.00000
H37 H 0.18027 0.80558 0.53081 1.00000
H38 H 0.88482 0.85747 0.79442 1.00000
H39 H 0.52313 0.75260 0.39589 1.00000
H40 H 0.22024 0.06030 0.83570 1.00000
H41 H 0.86218 0.77017 0.75101 1.00000
H42 H 0.86706 0.27449 0.24608 1.00000
H43 H 0.91987 0.66919 0.17764 1.00000
H44 H 0.21986 0.41474 0.72746 1.00000
H45 H 0.54335 0.14894 0.25238 1.00000
H46 H 0.49483 0.84779 0.00523 1.00000
H47 H 0.53253 0.64348 0.75850 1.00000
H48 H 0.53270 0.26260 0.88979 1.00000
