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Tm3Zn3Si

Alexandria ALEX

Alex-ID: agm005963971 · 空间群: Imm2 (#44)

基础信息

化学式
Tm3Zn3Si
Alex-ID
agm005963971
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
148.79
ų
晶胞参数 a
4.1291
Å
晶胞参数 b
3.9123
Å
晶胞参数 c
9.6398
Å
α 角
101.71
°
β 角
102.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tm3Zn3Si
Tm
3.00 · 42.9%
Zn
3.00 · 42.9%
Si
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-0.4214
eV/atom
校正后总能量
-25.6220
eV
原始总能量
-25.6220
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
5.3088
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_599_spg44

分解产物

TmZn2 Tm5Si3 TmSi

计算时间

2023-08-06 17:48:18.096733

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: agm005963971).

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 agm005963971
data_agm005963971
_cell_length_a     4.12906
_cell_length_b     3.91227
_cell_length_c     9.63976
_cell_angle_alpha  101.70799
_cell_angle_beta   102.36672
_cell_angle_gamma  90.00001
_cell_volume       148.78893
_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 0.31440 0.81440 0.62881 1.00000
  Tm2 Tm 0.69057 0.19057 0.38115 1.00000
  Tm3 Tm 0.99327 0.99327 0.98654 1.00000
  Zn1 Zn 0.14371 0.64371 0.28741 1.00000
  Zn2 Zn 0.85833 0.35833 0.71666 1.00000
  Zn3 Zn 0.56524 0.56524 0.13048 1.00000
  Si1 Si 0.43448 0.43448 0.86896 1.00000
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