Tm3PtSe2
Alexandria ALEXAlex-ID: agm005642313 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Tm6PtSe5 TmPt
2023-08-24 20:59:20.266249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642313).
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 agm005642313
data_agm005642313
_cell_length_a 7.10757
_cell_length_b 7.10757
_cell_length_c 12.66555
_cell_angle_alpha 101.13293
_cell_angle_beta 101.13294
_cell_angle_gamma 108.17068
_cell_volume 574.04499
_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
Tm1 Tm 0.16074 0.68094 0.82545 1.00000
Tm2 Tm 0.66472 0.14452 0.82545 1.00000
Tm3 Tm 0.08926 0.06906 0.67455 1.00000
Tm4 Tm 0.58528 0.60548 0.67455 1.00000
Tm5 Tm 0.01547 0.51547 0.50000 1.00000
Tm6 Tm 0.48453 0.98453 0.50000 1.00000
Tm7 Tm 0.39452 0.41472 0.32545 1.00000
Tm8 Tm 0.93094 0.91074 0.32545 1.00000
Tm9 Tm 0.85548 0.33528 0.17455 1.00000
Tm10 Tm 0.31906 0.83926 0.17455 1.00000
Tm11 Tm 0.23453 0.23453 0.00000 1.00000
Tm12 Tm 0.76547 0.76547 1.00000 1.00000
Pt1 Pt 0.91676 0.91676 0.83353 1.00000
Pt2 Pt 0.33324 0.83324 0.66647 1.00000
Pt3 Pt 0.16676 0.66676 0.33353 1.00000
Pt4 Pt 0.08324 0.08324 0.16647 1.00000
Se1 Se 0.99677 0.49678 0.99355 1.00000
Se2 Se 0.41989 0.41989 0.83977 1.00000
Se3 Se 0.83011 0.33011 0.66023 1.00000
Se4 Se 0.25322 0.25322 0.50645 1.00000
Se5 Se 0.74677 0.74677 0.49355 1.00000
Se6 Se 0.66989 0.16989 0.33977 1.00000
Se7 Se 0.58011 0.58011 0.16023 1.00000
Se8 Se 0.50323 0.00323 0.00645 1.00000
