Mn2TlVH8
Alexandria ALEXAlex-ID: agm007476308 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_870_spg12
MnH2 TlH3 VH2 Mn4H3
2025-04-29 18:41:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007476308).
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 agm007476308
data_agm007476308
_cell_length_a 3.33745
_cell_length_b 5.10778
_cell_length_c 6.63514
_cell_angle_alpha 72.48770
_cell_angle_beta 92.68032
_cell_angle_gamma 71.21312
_cell_volume 100.81861
_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 0.15035 0.17743 0.34458 1.00000
Mn2 Mn 0.84965 0.82257 0.65542 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
V1 V 0.50000 0.50000 0.50000 1.00000
H1 H 0.02920 0.46795 0.67036 1.00000
H2 H 0.56883 0.33582 0.26578 1.00000
H3 H 0.97080 0.53205 0.32964 1.00000
H4 H 0.43117 0.66418 0.73422 1.00000
H5 H 0.57377 0.85728 0.40410 1.00000
H6 H 0.42623 0.14272 0.59590 1.00000
H7 H 0.05388 0.85537 0.41510 1.00000
H8 H 0.94612 0.14463 0.58490 1.00000
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