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Tm2Fe3Si4

Alexandria ALEX

Alex-ID: agm005680084 · 空间群: P2_1/c (#14)

基础信息

化学式
Tm2Fe3Si4
Alex-ID
agm005680084
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
262.00
ų
晶胞参数 a
6.6751
Å
晶胞参数 b
6.2562
Å
晶胞参数 c
6.6763
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tm2Fe3Si4
Tm
4.00 · 22.2%
Fe
6.00 · 33.3%
Si
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1567
eV/atom
形成能
-0.5418
eV/atom
校正后总能量
-121.7984
eV
原始总能量
-121.7984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
9.1498
总磁矩
1.7104
μB

其他信息

原型 ID

A2B3C4_763_spg14

分解产物

Tm2Fe3Si5 Tm(FeSi)2 TmSi

计算时间

2023-06-28 08:02:44.036184

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: agm005680084).

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 agm005680084
data_agm005680084
_cell_length_a     6.67506
_cell_length_b     6.25618
_cell_length_c     6.67628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.99139
_cell_volume       262.00443
_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 0.54930 0.18936 0.31957 1.00000
  Tm2 Tm 0.95070 0.81064 0.81957 1.00000
  Tm3 Tm 0.45070 0.81064 0.68043 1.00000
  Tm4 Tm 0.04930 0.18936 0.18043 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.75968 0.24180 0.89452 1.00000
  Fe4 Fe 0.74032 0.75820 0.39452 1.00000
  Fe5 Fe 0.24032 0.75820 0.10548 1.00000
  Fe6 Fe 0.25968 0.24180 0.60548 1.00000
  Si1 Si 0.87427 0.11882 0.57224 1.00000
  Si2 Si 0.62573 0.88118 0.07224 1.00000
  Si3 Si 0.12573 0.88118 0.42776 1.00000
  Si4 Si 0.37427 0.11882 0.92776 1.00000
  Si5 Si 0.87968 0.55072 0.16523 1.00000
  Si6 Si 0.62032 0.44928 0.66523 1.00000
  Si7 Si 0.12032 0.44928 0.83477 1.00000
  Si8 Si 0.37968 0.55072 0.33477 1.00000
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