CsMnInTe3
Alexandria ALEXAlex-ID: agm005234467 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_106_spg15
CsInTe2 MnTe2 Mn
2022-12-14 18:25:38.465509
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234467).
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 agm005234467
data_agm005234467
_cell_length_a 8.95769
_cell_length_b 8.95769
_cell_length_c 24.55855
_cell_angle_alpha 84.76187
_cell_angle_beta 84.76187
_cell_angle_gamma 90.00201
_cell_volume 1954.08827
_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
Cs1 Cs 0.76975 0.39453 0.42011 1.00000
Cs2 Cs 0.60547 0.23025 0.07989 1.00000
Cs3 Cs 0.23025 0.60547 0.57989 1.00000
Cs4 Cs 0.39453 0.76975 0.92011 1.00000
Cs5 Cs 0.10462 0.22996 0.07986 1.00000
Cs6 Cs 0.77004 0.89538 0.42014 1.00000
Cs7 Cs 0.89538 0.77004 0.92014 1.00000
Cs8 Cs 0.22996 0.10462 0.57986 1.00000
Mn1 Mn 0.06391 0.93609 0.25000 1.00000
Mn2 Mn 0.93609 0.06391 0.75000 1.00000
Mn3 Mn 0.06388 0.43902 0.25008 1.00000
Mn4 Mn 0.56098 0.93612 0.24992 1.00000
Mn5 Mn 0.93612 0.56098 0.74992 1.00000
Mn6 Mn 0.43902 0.06388 0.75008 1.00000
Mn7 Mn 0.56099 0.43901 0.25000 1.00000
Mn8 Mn 0.43901 0.56099 0.75000 1.00000
In1 In 0.84390 0.71902 0.12412 1.00000
In2 In 0.28098 0.15610 0.37588 1.00000
In3 In 0.15610 0.28098 0.87588 1.00000
In4 In 0.71902 0.84390 0.62412 1.00000
In5 In 0.28106 0.65613 0.37557 1.00000
In6 In 0.34387 0.71894 0.12443 1.00000
In7 In 0.71894 0.34387 0.62443 1.00000
In8 In 0.65613 0.28106 0.87557 1.00000
Te1 Te 0.26311 0.38828 0.44756 1.00000
Te2 Te 0.61172 0.73689 0.05244 1.00000
Te3 Te 0.73689 0.61172 0.55244 1.00000
Te4 Te 0.38828 0.26311 0.94756 1.00000
Te5 Te 0.11200 0.73712 0.05247 1.00000
Te6 Te 0.26288 0.88800 0.44753 1.00000
Te7 Te 0.88800 0.26288 0.94753 1.00000
Te8 Te 0.73712 0.11200 0.55247 1.00000
Te9 Te 0.32862 0.43438 0.18513 1.00000
Te10 Te 0.56562 0.67138 0.31487 1.00000
Te11 Te 0.67138 0.56562 0.81487 1.00000
Te12 Te 0.43438 0.32862 0.68513 1.00000
Te13 Te 0.02791 0.17139 0.31450 1.00000
Te14 Te 0.82861 0.97209 0.18550 1.00000
Te15 Te 0.97209 0.82861 0.68550 1.00000
Te16 Te 0.17139 0.02791 0.81450 1.00000
Te17 Te 0.02679 0.67135 0.31493 1.00000
Te18 Te 0.32865 0.97321 0.18507 1.00000
Te19 Te 0.97321 0.32865 0.68507 1.00000
Te20 Te 0.67135 0.02679 0.81493 1.00000
Te21 Te 0.82863 0.43533 0.18554 1.00000
Te22 Te 0.56467 0.17137 0.31446 1.00000
Te23 Te 0.17137 0.56467 0.81446 1.00000
Te24 Te 0.43533 0.82863 0.68554 1.00000
