Tb(MnSn)6
Alexandria ALEXAlex-ID: agm024863773 · 空间群: Cmcm (#63)
基础信息
化学式
Tb(MnSn)6
Alex-ID
agm024863773
元素数
3
位点数
52
空间群
Cmcm (#63)
晶系
orthorhombic
体积
927.33
ų
晶胞参数 a
19.4044
Å
晶胞参数 b
19.4044
Å
晶胞参数 c
5.4505
Å
α 角
90.00
°
β 角
90.00
°
γ 角
153.14
°
组成
元素组成（原子分数）
组成信息
化学式
Tb(MnSn)6
Tb
4.00 · 7.7%
Mn
24.00 · 46.2%
Sn
24.00 · 46.2%
能量与稳定性
凸包上方能量
0.0278
eV/atom
形成能
-0.1228
eV/atom
校正后总能量
-341.0518
eV
原始总能量
-341.0518
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
32.2914
总磁矩
52.7399
μB
其他信息
原型 ID
AB6C6_18_spg63
分解产物
Tb3Sn7 MnSn Mn
计算时间
2025-02-25 03:03:30
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024863773).
文献引用
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
BibTeX
@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...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024863773
data_agm024863773
_cell_length_a 19.40441
_cell_length_b 19.40441
_cell_length_c 5.45053
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 153.13765
_cell_volume 927.32705
_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
Tb1 Tb 0.68937 0.31063 0.75000 1.00000
Tb2 Tb 0.31063 0.68937 0.25000 1.00000
Tb3 Tb 0.43717 0.56283 0.75000 1.00000
Tb4 Tb 0.56283 0.43717 0.25000 1.00000
Mn1 Mn 0.00000 0.50000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
Mn3 Mn 0.00000 0.50000 0.50000 1.00000
Mn4 Mn 0.50000 0.00000 0.50000 1.00000
Mn5 Mn 0.25151 0.25151 0.00000 1.00000
Mn6 Mn 0.25151 0.25151 0.50000 1.00000
Mn7 Mn 0.74849 0.74849 0.00000 1.00000
Mn8 Mn 0.74849 0.74849 0.50000 1.00000
Mn9 Mn 0.06366 0.43865 0.75000 1.00000
Mn10 Mn 0.43865 0.06366 0.25000 1.00000
Mn11 Mn 0.93634 0.56135 0.25000 1.00000
Mn12 Mn 0.56135 0.93634 0.75000 1.00000
Mn13 Mn 0.81074 0.68566 0.75000 1.00000
Mn14 Mn 0.68566 0.81074 0.25000 1.00000
Mn15 Mn 0.18926 0.31434 0.25000 1.00000
Mn16 Mn 0.31434 0.18926 0.75000 1.00000
Mn17 Mn 0.12663 0.37649 0.99916 1.00000
Mn18 Mn 0.37649 0.12663 0.00084 1.00000
Mn19 Mn 0.12663 0.37649 0.50084 1.00000
Mn20 Mn 0.37649 0.12663 0.49916 1.00000
Mn21 Mn 0.87337 0.62351 0.00084 1.00000
Mn22 Mn 0.62351 0.87337 0.99916 1.00000
Mn23 Mn 0.87337 0.62351 0.49916 1.00000
Mn24 Mn 0.62351 0.87337 0.50084 1.00000
Sn1 Sn 0.26950 0.73050 0.75000 1.00000
Sn2 Sn 0.73050 0.26950 0.25000 1.00000
Sn3 Sn 0.77270 0.22730 0.75000 1.00000
Sn4 Sn 0.22730 0.77270 0.25000 1.00000
Sn5 Sn 0.35335 0.64665 0.75000 1.00000
Sn6 Sn 0.64665 0.35335 0.25000 1.00000
Sn7 Sn 0.85492 0.14508 0.75000 1.00000
Sn8 Sn 0.14508 0.85492 0.25000 1.00000
Sn9 Sn 0.60477 0.39523 0.75000 1.00000
Sn10 Sn 0.39523 0.60477 0.25000 1.00000
Sn11 Sn 0.10397 0.89603 0.75000 1.00000
Sn12 Sn 0.89603 0.10397 0.25000 1.00000
Sn13 Sn 0.02084 0.97916 0.75000 1.00000
Sn14 Sn 0.97916 0.02084 0.25000 1.00000
Sn15 Sn 0.52089 0.47911 0.75000 1.00000
Sn16 Sn 0.47911 0.52089 0.25000 1.00000
Sn17 Sn 0.35419 0.98003 0.75000 1.00000
Sn18 Sn 0.98003 0.35419 0.25000 1.00000
Sn19 Sn 0.64581 0.01997 0.25000 1.00000
Sn20 Sn 0.01997 0.64581 0.75000 1.00000
Sn21 Sn 0.10411 0.22881 0.75000 1.00000
Sn22 Sn 0.22881 0.10411 0.25000 1.00000
Sn23 Sn 0.89589 0.77119 0.25000 1.00000
Sn24 Sn 0.77119 0.89589 0.75000 1.00000
