Ca2Al2H7
Alexandria ALEXAlex-ID: agm095329552 · 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
A2B2C7_1907_spg1
Ca2AlH7 Al
2025-05-27 21:54:58
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095329552).
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 agm095329552
data_agm095329552
_cell_length_a 8.27750
_cell_length_b 8.98569
_cell_length_c 7.89977
_cell_angle_alpha 90.57382
_cell_angle_beta 88.75155
_cell_angle_gamma 96.52226
_cell_volume 583.61891
_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
Ca1 Ca 0.76086 0.76527 0.84346 1.00000
Ca2 Ca 0.20826 0.19442 0.16711 1.00000
Ca3 Ca 0.24511 0.30698 0.65691 1.00000
Ca4 Ca 0.76042 0.65619 0.31981 1.00000
Ca5 Ca 0.22390 0.79361 0.34682 1.00000
Ca6 Ca 0.71853 0.27540 0.64012 1.00000
Ca7 Ca 0.75571 0.17950 0.16508 1.00000
Ca8 Ca 0.19798 0.80346 0.85744 1.00000
Al1 Al 0.01644 0.07614 0.83412 1.00000
Al2 Al 0.95875 0.92372 0.13456 1.00000
Al3 Al 0.54642 0.91052 0.61367 1.00000
Al4 Al 0.45620 0.10938 0.41729 1.00000
Al5 Al 0.01835 0.41724 0.36245 1.00000
Al6 Al 0.02192 0.56882 0.65195 1.00000
Al7 Al 0.38526 0.53676 0.15439 1.00000
Al8 Al 0.57455 0.43904 0.93351 1.00000
H1 H 0.15643 0.52881 0.80103 1.00000
H2 H 0.99590 0.33345 0.16620 1.00000
H3 H 0.62230 0.53214 0.75339 1.00000
H4 H 0.24341 0.44310 0.27500 1.00000
H5 H 0.74415 0.88597 0.14121 1.00000
H6 H 0.21432 0.04953 0.77122 1.00000
H7 H 0.25319 0.04359 0.38333 1.00000
H8 H 0.68372 0.01619 0.73625 1.00000
H9 H 0.47878 0.29357 0.80474 1.00000
H10 H 0.47875 0.63425 0.31337 1.00000
H11 H 0.47976 0.09861 0.19925 1.00000
H12 H 0.47442 0.81053 0.78881 1.00000
H13 H 0.96745 0.82950 0.32356 1.00000
H14 H 0.96608 0.18467 0.67786 1.00000
H15 H 0.97450 0.89726 0.73299 1.00000
H16 H 0.96603 0.07977 0.25622 1.00000
H17 H 0.10957 0.25785 0.41547 1.00000
H18 H 0.67555 0.78275 0.56189 1.00000
H19 H 0.17889 0.70327 0.59481 1.00000
H20 H 0.79516 0.38747 0.37318 1.00000
H21 H 0.96658 0.75751 0.02139 1.00000
H22 H 0.13322 0.25128 0.90950 1.00000
H23 H 0.72481 0.32767 0.94533 1.00000
H24 H 0.29012 0.68193 0.09384 1.00000
H25 H 0.17924 0.93693 0.11598 1.00000
H26 H 0.68279 0.11781 0.42105 1.00000
H27 H 0.00757 0.59051 0.28029 1.00000
H28 H 0.70866 0.58761 0.04416 1.00000
