Ta2Ti(MnN2)3
Alexandria ALEXAlex-ID: agm048435129 · 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
AB2C3D6_1_spg12
Ti3MnN4 Mn2N Ta3N5
2024-08-08 02:30:46.107530
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048435129).
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 agm048435129
data_agm048435129
_cell_length_a 5.36157
_cell_length_b 5.36157
_cell_length_c 5.33048
_cell_angle_alpha 80.30944
_cell_angle_beta 80.30944
_cell_angle_gamma 120.02774
_cell_volume 124.91528
_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
Ta1 Ta 0.66678 0.33322 0.00000 1.00000
Ta2 Ta 0.33322 0.66678 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.83972 0.16028 0.50000 1.00000
Mn2 Mn 0.16028 0.83972 0.50000 1.00000
Mn3 Mn 0.50000 0.50000 0.50000 1.00000
N1 N 0.58836 0.92179 0.23549 1.00000
N2 N 0.74704 0.74704 0.76613 1.00000
N3 N 0.41164 0.07821 0.76451 1.00000
N4 N 0.92179 0.58836 0.23549 1.00000
N5 N 0.25296 0.25296 0.23387 1.00000
N6 N 0.07821 0.41164 0.76451 1.00000
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