Mn2V5H12
Alexandria ALEXAlex-ID: agm003370183 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_37_spg12
Mn4H3 VH2 MnH2
2022-02-06 21:33:13.657091
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370183).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003370183
data_agm003370183
_cell_length_a 4.95021
_cell_length_b 5.27754
_cell_length_c 5.61506
_cell_angle_alpha 102.76433
_cell_angle_beta 90.00000
_cell_angle_gamma 117.96866
_cell_volume 125.44052
_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
Mn1 Mn 0.75751 0.00000 0.00000 1.00000
Mn2 Mn 0.24249 1.00000 1.00000 1.00000
V1 V 0.30701 0.61402 0.62691 1.00000
V2 V 0.28217 0.56434 0.16911 1.00000
V3 V 0.00000 0.00000 0.50000 1.00000
V4 V 0.71783 0.43566 0.83089 1.00000
V5 V 0.69299 0.38598 0.37309 1.00000
H1 H 0.93325 0.86649 0.15452 1.00000
H2 H 0.11944 0.63420 0.90245 1.00000
H3 H 0.51476 0.63420 0.90245 1.00000
H4 H 0.09608 0.69331 0.41712 1.00000
H5 H 0.59723 0.69331 0.41712 1.00000
H6 H 0.50764 0.01527 0.78745 1.00000
H7 H 0.49236 0.98473 0.21255 1.00000
H8 H 0.90392 0.30669 0.58288 1.00000
H9 H 0.40277 0.30669 0.58288 1.00000
H10 H 0.88056 0.36580 0.09755 1.00000
H11 H 0.48524 0.36580 0.09755 1.00000
H12 H 0.06675 0.13351 0.84548 1.00000
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