Na2Ti(MnTe3)2
Alexandria ALEXAlex-ID: agm004580486 · 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
AB2C2D6_25_spg12
Na6MnTe4 Na(TiTe2)4 Mn MnTe2
2022-06-25 18:00:11.202304
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580486).
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 agm004580486
data_agm004580486
_cell_length_a 6.85773
_cell_length_b 6.85773
_cell_length_c 8.11829
_cell_angle_alpha 98.51585
_cell_angle_beta 98.51585
_cell_angle_gamma 119.15546
_cell_volume 318.84179
_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
Na1 Na 0.83360 0.16640 0.00000 1.00000
Na2 Na 0.16640 0.83360 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.33061 0.66939 0.50000 1.00000
Mn2 Mn 0.66939 0.33061 0.50000 1.00000
Te1 Te 0.73171 0.73171 0.70115 1.00000
Te2 Te 0.06884 0.40145 0.70600 1.00000
Te3 Te 0.26829 0.26829 0.29885 1.00000
Te4 Te 0.40145 0.06884 0.70600 1.00000
Te5 Te 0.93116 0.59855 0.29400 1.00000
Te6 Te 0.59855 0.93116 0.29400 1.00000
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