Ta2MoH14
Alexandria ALEXAlex-ID: agm090300511 · 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
AB2C14_27_spg1
Mo2H3 TaH5 H2
2025-05-28 18:38:05
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090300511).
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 agm090300511
data_agm090300511
_cell_length_a 4.95087
_cell_length_b 4.94263
_cell_length_c 9.72816
_cell_angle_alpha 98.83169
_cell_angle_beta 75.56438
_cell_angle_gamma 98.11624
_cell_volume 226.48138
_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
Ta1 Ta 0.06856 0.39189 0.77721 1.00000
Ta2 Ta 0.97560 0.45460 0.14560 1.00000
Ta3 Ta 0.33711 0.07638 0.22652 1.00000
Ta4 Ta 0.62616 0.90959 0.73465 1.00000
Mo1 Mo 0.88974 0.89306 0.00156 1.00000
Mo2 Mo 0.49846 0.61606 0.46394 1.00000
H1 H 0.31736 0.95349 0.87822 1.00000
H2 H 0.24082 0.69867 0.23608 1.00000
H3 H 0.91942 0.17235 0.63414 1.00000
H4 H 0.62603 0.35186 0.26373 1.00000
H5 H 0.79414 0.81440 0.17593 1.00000
H6 H 0.97529 0.01178 0.79629 1.00000
H7 H 0.27044 0.30223 0.39724 1.00000
H8 H 0.87678 0.62231 0.70078 1.00000
H9 H 0.67514 0.26480 0.83684 1.00000
H10 H 0.99911 0.22560 0.28118 1.00000
H11 H 0.42343 0.58141 0.79559 1.00000
H12 H 0.07823 0.01230 0.37817 1.00000
H13 H 0.33277 0.34266 0.10569 1.00000
H14 H 0.34798 0.84606 0.60451 1.00000
H15 H 0.84400 0.65540 0.33221 1.00000
H16 H 0.37965 0.18208 0.71156 1.00000
H17 H 0.71745 0.19752 0.05498 1.00000
H18 H 0.17943 0.80784 0.06369 1.00000
H19 H 0.81355 0.53013 0.97810 1.00000
H20 H 0.17915 0.34739 0.94506 1.00000
H21 H 0.16604 0.67213 0.47813 1.00000
H22 H 0.64910 0.32313 0.49194 1.00000
H23 H 0.23271 0.40718 0.57805 1.00000
H24 H 0.48684 0.91218 0.36632 1.00000
H25 H 0.67682 0.45465 0.56386 1.00000
H26 H 0.74579 0.88404 0.51685 1.00000
H27 H 0.61250 0.78976 0.90600 1.00000
H28 H 0.54440 0.79508 0.07939 1.00000
