Tm3Mn17
Alexandria ALEXAlex-ID: agm007759773 · 空间群: Im-3 (#204)
基础信息
化学式
Tm3Mn17
Alex-ID
agm007759773
元素数
2
位点数
80
空间群
Im-3 (#204)
晶系
cubic
体积
1,112.29
ų
晶胞参数 a
11.3053
Å
晶胞参数 b
11.3053
Å
晶胞参数 c
11.3053
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
组成
元素组成（原子分数）
组成信息
化学式
Tm3Mn17
Tm
12.00 · 15.0%
Mn
68.00 · 85.0%
能量与稳定性
凸包上方能量
0.1936
eV/atom
形成能
0.1796
eV/atom
校正后总能量
-662.8196
eV
原始总能量
-662.8196
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
111.5242
总磁矩
23.9392
μB
其他信息
原型 ID
A3B17_4_spg204
分解产物
Tm2Mn17 Tm
计算时间
2024-07-11 02:10:29.952091
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: agm007759773).
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 agm007759773
data_agm007759773
_cell_length_a 11.30526
_cell_length_b 11.30526
_cell_length_c 11.30526
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1112.29423
_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
Tm1 Tm 0.81741 0.69764 0.51504 1.00000
Tm2 Tm 0.48496 0.18259 0.30236 1.00000
Tm3 Tm 0.30236 0.48496 0.18259 1.00000
Tm4 Tm 0.69764 0.88023 0.18259 1.00000
Tm5 Tm 0.88023 0.18259 0.69764 1.00000
Tm6 Tm 0.18259 0.69764 0.88023 1.00000
Tm7 Tm 0.30236 0.11977 0.81741 1.00000
Tm8 Tm 0.81741 0.30236 0.11977 1.00000
Tm9 Tm 0.11977 0.81741 0.30236 1.00000
Tm10 Tm 0.69764 0.51504 0.81741 1.00000
Tm11 Tm 0.18259 0.30236 0.48496 1.00000
Tm12 Tm 0.51504 0.81741 0.69764 1.00000
Mn1 Mn 0.46074 0.75386 0.90589 1.00000
Mn2 Mn 0.40558 0.40558 0.00000 1.00000
Mn3 Mn 0.34407 0.75228 0.40821 1.00000
Mn4 Mn 0.70688 0.46074 0.55485 1.00000
Mn5 Mn 0.40558 0.00000 0.40558 1.00000
Mn6 Mn 0.90589 0.15203 0.44515 1.00000
Mn7 Mn 0.09378 0.19012 0.90367 1.00000
Mn8 Mn 0.59442 0.00000 0.59442 1.00000
Mn9 Mn 0.38782 0.38782 0.38782 1.00000
Mn10 Mn 0.44515 0.29312 0.53926 1.00000
Mn11 Mn 0.55485 0.70688 0.46074 1.00000
Mn12 Mn 0.34407 0.93586 0.59179 1.00000
Mn13 Mn 0.09633 0.90622 0.80988 1.00000
Mn14 Mn 0.29312 0.84797 0.75386 1.00000
Mn15 Mn 0.50000 0.82231 0.32231 1.00000
Mn16 Mn 0.24614 0.70688 0.15203 1.00000
Mn17 Mn 0.44515 0.90589 0.15203 1.00000
Mn18 Mn 0.67769 0.50000 0.17769 1.00000
Mn19 Mn 0.38782 0.00000 0.00000 1.00000
Mn20 Mn 0.00000 0.40558 0.40558 1.00000
Mn21 Mn 0.00000 0.00000 0.38782 1.00000
Mn22 Mn 0.90367 0.09378 0.19012 1.00000
Mn23 Mn 0.24772 0.59179 0.65593 1.00000
Mn24 Mn 0.82231 0.32231 0.50000 1.00000
Mn25 Mn 0.80988 0.90367 0.71355 1.00000
Mn26 Mn 0.06414 0.40821 0.65593 1.00000
Mn27 Mn 0.53926 0.24614 0.09411 1.00000
Mn28 Mn 0.55485 0.09411 0.84797 1.00000
Mn29 Mn 0.80988 0.09633 0.90622 1.00000
Mn30 Mn 0.90367 0.71355 0.80988 1.00000
Mn31 Mn 0.84797 0.55485 0.09411 1.00000
Mn32 Mn 0.59442 0.59442 0.00000 1.00000
Mn33 Mn 0.75386 0.29312 0.84797 1.00000
Mn34 Mn 0.15203 0.24614 0.70688 1.00000
Mn35 Mn 0.65593 0.24772 0.59179 1.00000
Mn36 Mn 0.50000 0.17769 0.67769 1.00000
Mn37 Mn 0.00000 0.00000 0.61218 1.00000
Mn38 Mn 0.93586 0.59179 0.34407 1.00000
Mn39 Mn 0.19012 0.09633 0.28645 1.00000
Mn40 Mn 0.09411 0.53926 0.24614 1.00000
Mn41 Mn 0.90589 0.46074 0.75386 1.00000
Mn42 Mn 0.65593 0.06414 0.40821 1.00000
Mn43 Mn 0.00000 0.61218 0.00000 1.00000
Mn44 Mn 0.61218 0.61218 0.61218 1.00000
Mn45 Mn 0.09411 0.84797 0.55485 1.00000
Mn46 Mn 0.15203 0.44515 0.90589 1.00000
Mn47 Mn 0.00000 0.38782 0.00000 1.00000
Mn48 Mn 0.59179 0.34407 0.93586 1.00000
Mn49 Mn 0.29312 0.53926 0.44515 1.00000
Mn50 Mn 0.17769 0.67769 0.50000 1.00000
Mn51 Mn 0.00000 0.59442 0.59442 1.00000
Mn52 Mn 0.59179 0.65593 0.24772 1.00000
Mn53 Mn 0.40821 0.65593 0.06414 1.00000
Mn54 Mn 0.40821 0.34407 0.75228 1.00000
Mn55 Mn 0.32231 0.50000 0.82231 1.00000
Mn56 Mn 0.71355 0.80988 0.90367 1.00000
Mn57 Mn 0.75386 0.90589 0.46074 1.00000
Mn58 Mn 0.28645 0.19012 0.09633 1.00000
Mn59 Mn 0.24614 0.09411 0.53926 1.00000
Mn60 Mn 0.19012 0.90367 0.09378 1.00000
Mn61 Mn 0.70688 0.15203 0.24614 1.00000
Mn62 Mn 0.84797 0.75386 0.29312 1.00000
Mn63 Mn 0.09633 0.28645 0.19012 1.00000
Mn64 Mn 0.53926 0.44515 0.29312 1.00000
Mn65 Mn 0.75228 0.40821 0.34407 1.00000
Mn66 Mn 0.90622 0.80988 0.09633 1.00000
Mn67 Mn 0.61218 0.00000 0.00000 1.00000
Mn68 Mn 0.46074 0.55485 0.70688 1.00000
