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Tm4Mn4Sn7

Alexandria ALEX

Alex-ID: agm005249059 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tm4Mn4Sn7
Alex-ID
agm005249059
元素数
3
位点数
30
空间群
I4/mmm (#139)
晶系
tetragonal
体积
646.58
ų
晶胞参数 a
10.9618
Å
晶胞参数 b
10.9618
Å
晶胞参数 c
10.9618
Å
α 角
93.99
°
β 角
93.99
°
γ 角
149.41
°

组成

元素组成（原子分数）
组成信息
化学式
Tm4Mn4Sn7
Tm
8.00 · 26.7%
Mn
8.00 · 26.7%
Sn
14.00 · 46.7%

能量与稳定性

凸包上方能量
0.0542
eV/atom
形成能
-0.3603
eV/atom
校正后总能量
-175.9761
eV
原始总能量
-175.9761
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
23.1803
总磁矩
21.8470
μB

其他信息

原型 ID

A4B4C7_0_spg139

分解产物

Tm11Sn10 Mn TmSn2

计算时间

2023-05-14 05:12:03.355491

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: agm005249059).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005249059
data_agm005249059
_cell_length_a     10.96180
_cell_length_b     10.96180
_cell_length_c     10.96180
_cell_angle_alpha  93.99041
_cell_angle_beta   93.99041
_cell_angle_gamma  149.40889
_cell_volume       646.57906
_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 0.69356 0.50000 0.19356 1.00000
  Tm2 Tm 0.14021 0.85979 0.00000 1.00000
  Tm3 Tm 0.85979 0.14021 0.00000 1.00000
  Tm4 Tm 0.30644 0.50000 0.80644 1.00000
  Tm5 Tm 0.50000 0.30644 0.80644 1.00000
  Tm6 Tm 0.85979 0.85979 0.71958 1.00000
  Tm7 Tm 0.14021 0.14021 0.28042 1.00000
  Tm8 Tm 0.50000 0.69356 0.19356 1.00000
  Mn1 Mn 0.10020 0.60020 0.20040 1.00000
  Mn2 Mn 0.10020 0.89980 0.50000 1.00000
  Mn3 Mn 0.89980 0.39980 0.79960 1.00000
  Mn4 Mn 0.60020 0.10020 0.20040 1.00000
  Mn5 Mn 0.60020 0.39980 0.50000 1.00000
  Mn6 Mn 0.39980 0.60020 0.50000 1.00000
  Mn7 Mn 0.89980 0.10020 0.50000 1.00000
  Mn8 Mn 0.39980 0.89980 0.79960 1.00000
  Sn1 Sn 0.29622 0.70378 0.00000 1.00000
  Sn2 Sn 0.71277 0.00000 0.71277 1.00000
  Sn3 Sn 0.24944 0.24944 0.00000 1.00000
  Sn4 Sn 0.00000 0.71277 0.71277 1.00000
  Sn5 Sn 0.70378 0.29622 0.00000 1.00000
  Sn6 Sn 0.70378 0.70378 0.40756 1.00000
  Sn7 Sn 0.50000 0.90273 0.40273 1.00000
  Sn8 Sn 0.90273 0.50000 0.40273 1.00000
  Sn9 Sn 0.00000 0.28723 0.28723 1.00000
  Sn10 Sn 0.75056 0.75056 0.00000 1.00000
  Sn11 Sn 0.09727 0.50000 0.59727 1.00000
  Sn12 Sn 0.28723 0.00000 0.28723 1.00000
  Sn13 Sn 0.50000 0.09727 0.59727 1.00000
  Sn14 Sn 0.29622 0.29622 0.59244 1.00000
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