CaTcN3
Alexandria ALEXAlex-ID: agm003104151 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_3006_spg1
CaTcN2 CaN6 Tc2N
2015-03-24 16:12:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003104151).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003104151
data_agm003104151
_cell_length_a 3.43680
_cell_length_b 5.53204
_cell_length_c 7.43347
_cell_angle_alpha 103.97187
_cell_angle_beta 112.88325
_cell_angle_gamma 94.41429
_cell_volume 124.02530
_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
Ca1 Ca 0.03675 0.55115 0.51359 1.00000
Ca2 Ca 0.45146 0.39253 0.96675 1.00000
Tc1 Tc 0.54105 0.08165 0.58202 1.00000
Tc2 Tc 0.97397 0.85131 0.90494 1.00000
N1 N 0.18257 0.13476 0.13408 1.00000
N2 N 0.34721 0.25302 0.31869 1.00000
N3 N 0.31726 0.80379 0.34506 1.00000
N4 N 0.14481 0.69382 0.15942 1.00000
N5 N 0.74629 0.46969 0.73959 1.00000
N6 N 0.12834 0.99453 0.70660 1.00000
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