Mg4VH8
Alexandria ALEXAlex-ID: agm098740271 · 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
AB4C8_1031_spg1
V3H2 Mg MgH2
2025-05-27 07:56:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098740271).
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
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# CIF generated by HEAS from Alexandria entry agm098740271
data_agm098740271
_cell_length_a 4.86330
_cell_length_b 5.50446
_cell_length_c 5.44260
_cell_angle_alpha 120.07179
_cell_angle_beta 88.86746
_cell_angle_gamma 89.13921
_cell_volume 126.00925
_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
Mg1 Mg 0.00175 0.06331 0.18241 1.00000
Mg2 Mg 0.01011 0.81439 0.55717 1.00000
Mg3 Mg 0.46904 0.40857 0.53984 1.00000
Mg4 Mg 0.96825 0.45408 0.94146 1.00000
V1 V 0.48910 0.10851 0.90361 1.00000
H1 H 0.26532 0.17071 0.69090 1.00000
H2 H 0.71568 0.33494 0.17501 1.00000
H3 H 0.01963 0.44337 0.56006 1.00000
H4 H 0.73438 0.84956 0.86020 1.00000
H5 H 0.27350 0.38070 0.15799 1.00000
H6 H 0.71359 0.16777 0.67307 1.00000
H7 H 0.42303 0.78803 0.59465 1.00000
H8 H 0.41660 0.01606 0.16363 1.00000
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