Tm16Cd3GaPt4

Alexandria ALEX

Alex-ID: agm020903627 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Tm16Cd3GaPt4

Alex-ID

agm020903627

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

609.37

Å³

晶胞参数 a

9.5062

晶胞参数 b

9.5062

晶胞参数 c

9.5062

α 角

60.14

β 角

60.14

γ 角

60.14

组成

元素组成（原子分数）

组成信息

化学式

Tm16Cd3GaPt4

16.00 · 66.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0047

eV/atom

形成能

-0.6433

eV/atom

校正后总能量

-117.1357

原始总能量

-117.1357

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.0254

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Tm2Pt Tm3Ga2 Tm4CdPt Tm

计算时间

2025-01-18 00:15:25

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: agm020903627).

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 agm020903627
data_agm020903627
_cell_length_a     9.50625
_cell_length_b     9.50625
_cell_length_c     9.50625
_cell_angle_alpha  60.13926
_cell_angle_beta   60.13926
_cell_angle_gamma  60.13926
_cell_volume       609.36869
_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 0.56537 0.93309 0.56537 1.00000
  Tm2 Tm 0.56537 0.56537 0.93309 1.00000
  Tm3 Tm 0.93309 0.56537 0.56537 1.00000
  Tm4 Tm 0.93646 0.56485 0.93646 1.00000
  Tm5 Tm 0.93646 0.93646 0.56485 1.00000
  Tm6 Tm 0.56485 0.93646 0.93646 1.00000
  Tm7 Tm 0.18920 0.81120 0.18920 1.00000
  Tm8 Tm 0.18920 0.18920 0.81120 1.00000
  Tm9 Tm 0.81120 0.18920 0.18920 1.00000
  Tm10 Tm 0.80900 0.19308 0.80900 1.00000
  Tm11 Tm 0.80900 0.80900 0.19308 1.00000
  Tm12 Tm 0.19308 0.80900 0.80900 1.00000
  Tm13 Tm 0.35272 0.35272 0.35272 1.00000
  Tm14 Tm 0.93475 0.35642 0.35642 1.00000
  Tm15 Tm 0.35642 0.35642 0.93475 1.00000
  Tm16 Tm 0.35642 0.93475 0.35642 1.00000
  Cd1 Cd 0.25419 0.58201 0.58201 1.00000
  Cd2 Cd 0.58201 0.58201 0.25419 1.00000
  Cd3 Cd 0.58201 0.25419 0.58201 1.00000
  Ga1 Ga 0.58656 0.58656 0.58656 1.00000
  Pt1 Pt 0.14486 0.14486 0.14486 1.00000
  Pt2 Pt 0.56904 0.14279 0.14279 1.00000
  Pt3 Pt 0.14279 0.14279 0.56904 1.00000
  Pt4 Pt 0.14279 0.56904 0.14279 1.00000

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