Tc3Ir
Alexandria ALEXAlex-ID: agm003233003 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_12_spg59
Tc3Ir
2021-12-11 15:04:57.595401
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003233003).
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 agm003233003
data_agm003233003
_cell_length_a 5.50852
_cell_length_b 4.76144
_cell_length_c 13.27513
_cell_angle_alpha 90.00019
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 348.18664
_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
Ir1 Ir 0.25000 0.99717 0.24998 1.00000
Ir2 Ir 0.25000 0.66501 0.58385 1.00000
Ir3 Ir 0.25000 0.66501 0.91613 1.00000
Ir4 Ir 0.75000 0.00282 0.75000 1.00000
Ir5 Ir 0.75000 0.33499 0.08384 1.00000
Ir6 Ir 0.75000 0.33499 0.41613 1.00000
Tc1 Tc 0.00382 0.16589 0.58637 1.00000
Tc2 Tc 0.00382 0.16590 0.91361 1.00000
Tc3 Tc 0.00212 0.50128 0.24998 1.00000
Tc4 Tc 0.99788 0.49873 0.75000 1.00000
Tc5 Tc 0.99618 0.83410 0.08637 1.00000
Tc6 Tc 0.99618 0.83412 0.41360 1.00000
Tc7 Tc 0.25000 0.00258 0.75000 1.00000
Tc8 Tc 0.25000 0.33496 0.08636 1.00000
Tc9 Tc 0.25000 0.33497 0.41360 1.00000
Tc10 Tc 0.49618 0.16589 0.58637 1.00000
Tc11 Tc 0.49618 0.16590 0.91361 1.00000
Tc12 Tc 0.49788 0.50128 0.24998 1.00000
Tc13 Tc 0.50212 0.49873 0.75000 1.00000
Tc14 Tc 0.50382 0.83410 0.08637 1.00000
Tc15 Tc 0.50382 0.83412 0.41360 1.00000
Tc16 Tc 0.75000 0.99741 0.24998 1.00000
Tc17 Tc 0.75000 0.66502 0.58638 1.00000
Tc18 Tc 0.75000 0.66504 0.91361 1.00000
