Tm5(Cd2Pt)2

Alexandria ALEX

Alex-ID: agm012170208 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Tm5(Cd2Pt)2

Alex-ID

agm012170208

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

517.39

Å³

晶胞参数 a

3.5531

晶胞参数 b

7.9795

晶胞参数 c

18.2489

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm5(Cd2Pt)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7002

eV/atom

校正后总能量

-91.8605

原始总能量

-91.8604

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

15.5107

总磁矩

-0.0001

μB

其他信息

原型 ID

A2B4C5_967_spg55

分解产物

Tm5(Cd2Pt)2

计算时间

2024-10-03 12:15:22.834199

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: agm012170208).

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 agm012170208
data_agm012170208
_cell_length_a     3.55309
_cell_length_b     7.97950
_cell_length_c     18.24892
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.39186
_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 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.50000 0.75236 0.22009 1.00000
  Tm4 Tm 0.50000 0.24764 0.77991 1.00000
  Tm5 Tm 0.50000 0.25236 0.27991 1.00000
  Tm6 Tm 0.50000 0.74764 0.72009 1.00000
  Tm7 Tm 0.50000 0.88368 0.41434 1.00000
  Tm8 Tm 0.50000 0.11632 0.58566 1.00000
  Tm9 Tm 0.50000 0.38368 0.08566 1.00000
  Tm10 Tm 0.50000 0.61632 0.91434 1.00000
  Cd1 Cd 0.00000 0.78899 0.56584 1.00000
  Cd2 Cd 0.00000 0.21101 0.43416 1.00000
  Cd3 Cd 0.00000 0.28899 0.93416 1.00000
  Cd4 Cd 0.00000 0.71101 0.06584 1.00000
  Cd5 Cd 0.00000 0.93084 0.85401 1.00000
  Cd6 Cd 0.00000 0.06916 0.14599 1.00000
  Cd7 Cd 0.00000 0.43084 0.64599 1.00000
  Cd8 Cd 0.00000 0.56916 0.35401 1.00000
  Pt1 Pt 0.00000 0.97013 0.30292 1.00000
  Pt2 Pt 0.00000 0.02987 0.69708 1.00000
  Pt3 Pt 0.00000 0.47013 0.19708 1.00000
  Pt4 Pt 0.00000 0.52987 0.80292 1.00000

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