Tm5Ge5Ir2

Alexandria ALEX

Alex-ID: agm005665199 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tm5Ge5Ir2

Alex-ID

agm005665199

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

253.61

Å³

晶胞参数 a

4.2116

晶胞参数 b

7.7911

晶胞参数 c

8.3153

α 角

89.51

β 角

75.33

γ 角

74.32

组成

元素组成（原子分数）

组成信息

化学式

Tm5Ge5Ir2

5.00 · 41.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.1132

eV/atom

形成能

-0.7949

eV/atom

校正后总能量

-72.7050

原始总能量

-72.7050

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.1223

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_26_spg12

分解产物

TmGe Tm2Ge2Ir

计算时间

2023-06-19 00:08:10.572836

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: agm005665199).

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 agm005665199
data_agm005665199
_cell_length_a     4.21164
_cell_length_b     7.79108
_cell_length_c     8.31531
_cell_angle_alpha  89.51403
_cell_angle_beta   75.33032
_cell_angle_gamma  74.31871
_cell_volume       253.60640
_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 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.69972 0.68080 0.91976 1.00000
  Tm3 Tm 0.36834 0.94042 0.32289 1.00000
  Tm4 Tm 0.63166 0.05958 0.67711 1.00000
  Tm5 Tm 0.30028 0.31920 0.08024 1.00000
  Ge1 Ge 0.72062 0.22011 0.33865 1.00000
  Ge2 Ge 0.95671 0.28857 0.79801 1.00000
  Ge3 Ge 0.04329 0.71143 0.20199 1.00000
  Ge4 Ge 0.27938 0.77989 0.66135 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39161 0.46334 0.75345 1.00000
  Ir2 Ir 0.60839 0.53666 0.24655 1.00000

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