Tm3(Si3Pt2)2

Alexandria ALEX

Alex-ID: agm008296325 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Tm3(Si3Pt2)2

Alex-ID

agm008296325

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

455.80

Å³

晶胞参数 a

8.4913

晶胞参数 b

4.2252

晶胞参数 c

12.8817

α 角

90.00

β 角

99.52

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm3(Si3Pt2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9942

eV/atom

校正后总能量

-166.4592

原始总能量

-166.4592

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.6272

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_14_spg11

分解产物

Tm3(Si3Pt2)2

计算时间

2025-02-28 19:49:33

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: agm008296325).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008296325
data_agm008296325
_cell_length_a     8.49133
_cell_length_b     4.22518
_cell_length_c     12.88169
_cell_angle_alpha  90.00000
_cell_angle_beta   99.51758
_cell_angle_gamma  90.00000
_cell_volume       455.79944
_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 0.76575 0.25000 0.56154 1.00000
  Tm2 Tm 0.58626 0.25000 0.81018 1.00000
  Tm3 Tm 0.23425 0.75000 0.43846 1.00000
  Tm4 Tm 0.41374 0.75000 0.18982 1.00000
  Tm5 Tm 0.93220 0.75000 0.18758 1.00000
  Tm6 Tm 0.06780 0.25000 0.81242 1.00000
  Si1 Si 0.58920 0.75000 0.43016 1.00000
  Si2 Si 0.12840 0.75000 0.99459 1.00000
  Si3 Si 0.87561 0.75000 0.42967 1.00000
  Si4 Si 0.69703 0.25000 0.28676 1.00000
  Si5 Si 0.30297 0.75000 0.71324 1.00000
  Si6 Si 0.80601 0.75000 0.72363 1.00000
  Si7 Si 0.87160 0.25000 0.00541 1.00000
  Si8 Si 0.19399 0.25000 0.27637 1.00000
  Si9 Si 0.37832 0.25000 0.99627 1.00000
  Si10 Si 0.12439 0.25000 0.57033 1.00000
  Si11 Si 0.62168 0.75000 0.00373 1.00000
  Si12 Si 0.41080 0.25000 0.56984 1.00000
  Pt1 Pt 0.35429 0.75000 0.89918 1.00000
  Pt2 Pt 0.97067 0.25000 0.37545 1.00000
  Pt3 Pt 0.84900 0.75000 0.91153 1.00000
  Pt4 Pt 0.02933 0.75000 0.62455 1.00000
  Pt5 Pt 0.64571 0.25000 0.10082 1.00000
  Pt6 Pt 0.15100 0.25000 0.08847 1.00000
  Pt7 Pt 0.53285 0.75000 0.62419 1.00000
  Pt8 Pt 0.46715 0.25000 0.37581 1.00000

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