BaMn(CoH4)2
Alexandria ALEXAlex-ID: agm007455464 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_38_spg12
MnH2 MnCo3H4 Ba3(CoH6)2 H2
2024-03-26 08:51:37.140073
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007455464).
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 agm007455464
data_agm007455464
_cell_length_a 4.44320
_cell_length_b 4.44320
_cell_length_c 6.75879
_cell_angle_alpha 68.53305
_cell_angle_beta 68.53305
_cell_angle_gamma 61.52985
_cell_volume 106.12542
_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
Ba1 Ba 0.51934 0.48066 0.00000 1.00000
Mn1 Mn 0.03592 0.96408 0.50000 1.00000
Co1 Co 0.34129 0.25243 0.61402 1.00000
Co2 Co 0.74757 0.65871 0.38598 1.00000
H1 H 0.93905 0.90478 0.23125 1.00000
H2 H 0.58677 0.85610 0.58200 1.00000
H3 H 0.09522 0.06095 0.76875 1.00000
H4 H 0.14390 0.41323 0.41800 1.00000
H5 H 0.13289 0.55462 0.73356 1.00000
H6 H 0.89915 0.38657 0.24981 1.00000
H7 H 0.61343 0.10085 0.75019 1.00000
H8 H 0.44538 0.86711 0.26644 1.00000
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