Mn2TcBr8
Alexandria ALEXAlex-ID: agm006010038 · 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
AB2C8_227_spg12
MnTcBr6 MnBr2
2023-10-20 07:49:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010038).
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 agm006010038
data_agm006010038
_cell_length_a 6.60907
_cell_length_b 8.60669
_cell_length_c 8.60669
_cell_angle_alpha 52.85740
_cell_angle_beta 92.92370
_cell_angle_gamma 92.92371
_cell_volume 389.61776
_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 0.55811 0.84461 0.84461 1.00000
Mn2 Mn 0.44189 0.15539 0.15539 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.24088 0.82894 0.29466 1.00000
Br2 Br 0.24088 0.29466 0.82894 1.00000
Br3 Br 0.75912 0.17106 0.70534 1.00000
Br4 Br 0.38216 0.30633 0.30633 1.00000
Br5 Br 0.75912 0.70534 0.17106 1.00000
Br6 Br 0.17426 0.85484 0.85484 1.00000
Br7 Br 0.82574 0.14516 0.14516 1.00000
Br8 Br 0.61784 0.69367 0.69367 1.00000
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