UMnTl2Se5
Alexandria ALEXAlex-ID: agm005156994 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
UMn2(TlSe3)2 U2(TlSe2)3 UTl3Se4 MnSe2
2023-01-16 11:44:54.511631
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005156994).
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 agm005156994
data_agm005156994
_cell_length_a 4.13391
_cell_length_b 9.54498
_cell_length_c 14.09056
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.50643
_cell_volume 542.79445
_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
U1 U 0.79343 0.58686 0.52830 1.00000
U2 U 0.20657 0.41314 0.02830 1.00000
Mn1 Mn 0.56788 0.13576 0.92981 1.00000
Mn2 Mn 0.43212 0.86424 0.42981 1.00000
Tl1 Tl 0.88262 0.76523 0.82869 1.00000
Tl2 Tl 0.10445 0.20889 0.66775 1.00000
Tl3 Tl 0.11738 0.23477 0.32869 1.00000
Tl4 Tl 0.89555 0.79111 0.16775 1.00000
Se1 Se 0.34697 0.69395 0.00471 1.00000
Se2 Se 0.69831 0.39662 0.89295 1.00000
Se3 Se 0.50600 0.01201 0.78525 1.00000
Se4 Se 0.28737 0.57474 0.65745 1.00000
Se5 Se 0.94290 0.88580 0.52905 1.00000
Se6 Se 0.65303 0.30605 0.50471 1.00000
Se7 Se 0.30169 0.60338 0.39295 1.00000
Se8 Se 0.49400 0.98799 0.28525 1.00000
Se9 Se 0.71263 0.42526 0.15745 1.00000
Se10 Se 0.05710 0.11420 0.02905 1.00000
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