KMnTlI4
Alexandria ALEXAlex-ID: agm019529754 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_238_spg12
Mn(TlI2)2 K2MnI4
2025-02-02 07:01:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019529754).
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 agm019529754
data_agm019529754
_cell_length_a 8.03249
_cell_length_b 8.28906
_cell_length_c 9.71144
_cell_angle_alpha 90.00000
_cell_angle_beta 107.66885
_cell_angle_gamma 90.00000
_cell_volume 616.10206
_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
K1 K 0.25034 0.25000 0.56224 1.00000
K2 K 0.74966 0.75000 0.43776 1.00000
Mn1 Mn 0.77310 0.25000 0.19481 1.00000
Mn2 Mn 0.22690 0.75000 0.80519 1.00000
Tl1 Tl 0.22662 0.25000 0.05353 1.00000
Tl2 Tl 0.77338 0.75000 0.94647 1.00000
I1 I 0.00333 0.49789 0.74513 1.00000
I2 I 0.99667 0.99789 0.25487 1.00000
I3 I 0.99667 0.50211 0.25487 1.00000
I4 I 0.00333 0.00211 0.74513 1.00000
I5 I 0.57637 0.25000 0.37524 1.00000
I6 I 0.42363 0.75000 0.62476 1.00000
I7 I 0.58126 0.25000 0.91543 1.00000
I8 I 0.41874 0.75000 0.08457 1.00000
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