TiFeMo2N5
Alexandria ALEXAlex-ID: agm061985289 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_78_spg36
Mo15N16 MoN2 FeN TiN
2024-08-08 02:22:16.876686
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm061985289).
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 agm061985289
data_agm061985289
_cell_length_a 6.18831
_cell_length_b 6.18831
_cell_length_c 10.20990
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 152.97556
_cell_volume 177.65432
_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
Ti1 Ti 0.72470 0.27530 0.44611 1.00000
Ti2 Ti 0.27530 0.72470 0.94611 1.00000
Fe1 Fe 0.95232 0.04768 0.08274 1.00000
Fe2 Fe 0.04768 0.95232 0.58274 1.00000
Mo1 Mo 0.65437 0.34563 0.16863 1.00000
Mo2 Mo 0.42858 0.57142 0.34663 1.00000
Mo3 Mo 0.34563 0.65437 0.66863 1.00000
Mo4 Mo 0.57142 0.42858 0.84663 1.00000
N1 N 0.11312 0.88688 0.00958 1.00000
N2 N 0.79687 0.20313 0.09793 1.00000
N3 N 0.02062 0.97938 0.24562 1.00000
N4 N 0.23861 0.76139 0.31127 1.00000
N5 N 0.55975 0.44025 0.46751 1.00000
N6 N 0.88688 0.11312 0.50958 1.00000
N7 N 0.20313 0.79687 0.59793 1.00000
N8 N 0.97938 0.02062 0.74562 1.00000
N9 N 0.76139 0.23861 0.81127 1.00000
N10 N 0.44025 0.55975 0.96751 1.00000
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