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Tm16Mg3InPt4

Alexandria ALEX

Alex-ID: agm020831765 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Tm16Mg3InPt4
Alex-ID
agm020831765
元素数
4
位点数
24
空间群
R3m (#160)
晶系
trigonal
体积
629.73
ų
晶胞参数 a
9.5927
Å
晶胞参数 b
9.5927
Å
晶胞参数 c
9.5927
Å
α 角
60.39
°
β 角
60.39
°
γ 角
60.39
°

组成

元素组成（原子分数）
组成信息
化学式
Tm16Mg3InPt4
Tm
16.00 · 66.7%
Mg
3.00 · 12.5%
In
1.00 · 4.2%
Pt
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5826
eV/atom
校正后总能量
-117.2121
eV
原始总能量
-117.2121
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
26.5376
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Tm16Mg3InPt4

计算时间

2024-09-30 12:05:56.749648

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: agm020831765).

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 agm020831765
data_agm020831765
_cell_length_a     9.59269
_cell_length_b     9.59269
_cell_length_c     9.59269
_cell_angle_alpha  60.39320
_cell_angle_beta   60.39320
_cell_angle_gamma  60.39320
_cell_volume       629.72588
_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 0.56546 0.93441 0.56546 1.00000
  Tm2 Tm 0.93441 0.56546 0.56546 1.00000
  Tm3 Tm 0.56546 0.56546 0.93441 1.00000
  Tm4 Tm 0.93468 0.56600 0.93468 1.00000
  Tm5 Tm 0.56600 0.93468 0.93468 1.00000
  Tm6 Tm 0.93468 0.93468 0.56600 1.00000
  Tm7 Tm 0.18836 0.81145 0.18836 1.00000
  Tm8 Tm 0.81145 0.18836 0.18836 1.00000
  Tm9 Tm 0.18836 0.18836 0.81145 1.00000
  Tm10 Tm 0.80949 0.19040 0.80949 1.00000
  Tm11 Tm 0.19040 0.80949 0.80949 1.00000
  Tm12 Tm 0.80949 0.80949 0.19040 1.00000
  Tm13 Tm 0.34854 0.34854 0.34854 1.00000
  Tm14 Tm 0.35068 0.35068 0.94866 1.00000
  Tm15 Tm 0.94866 0.35068 0.35068 1.00000
  Tm16 Tm 0.35068 0.94866 0.35068 1.00000
  Mg1 Mg 0.58005 0.58005 0.26174 1.00000
  Mg2 Mg 0.26174 0.58005 0.58005 1.00000
  Mg3 Mg 0.58005 0.26174 0.58005 1.00000
  In1 In 0.58272 0.58272 0.58272 1.00000
  Pt1 Pt 0.14295 0.14295 0.14295 1.00000
  Pt2 Pt 0.14145 0.14145 0.57275 1.00000
  Pt3 Pt 0.57275 0.14145 0.14145 1.00000
  Pt4 Pt 0.14145 0.57275 0.14145 1.00000
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