Tc2Pt(NO2)4
Alexandria ALEXAlex-ID: agm005264772 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D8_141_spg2
Tc2N2O7 Pt(NO)2 N2 Pt
2023-05-07 01:15:51.915711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264772).
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 agm005264772
data_agm005264772
_cell_length_a 3.75376
_cell_length_b 6.71293
_cell_length_c 8.55029
_cell_angle_alpha 91.05764
_cell_angle_beta 93.07467
_cell_angle_gamma 100.98187
_cell_volume 211.11585
_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
Tc1 Tc 0.98532 0.39467 0.65360 1.00000
Tc2 Tc 0.01468 0.60533 0.34640 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
N1 N 0.88830 0.74822 0.85531 1.00000
N2 N 0.11170 0.25178 0.14469 1.00000
N3 N 0.06582 0.84893 0.19049 1.00000
N4 N 0.93418 0.15107 0.80951 1.00000
O1 O 0.86290 0.07759 0.67148 1.00000
O2 O 0.13710 0.92241 0.32852 1.00000
O3 O 0.05540 0.61031 0.87130 1.00000
O4 O 0.94460 0.38969 0.12870 1.00000
O5 O 0.93851 0.33684 0.43127 1.00000
O6 O 0.06149 0.66316 0.56873 1.00000
O7 O 0.48622 0.39448 0.66926 1.00000
O8 O 0.51378 0.60552 0.33074 1.00000
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