Tm2Si3Ir5

Alexandria ALEX

Alex-ID: agm005614101 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Tm2Si3Ir5

Alex-ID

agm005614101

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

318.83

Å³

晶胞参数 a

4.0587

晶胞参数 b

6.6249

晶胞参数 c

12.0297

α 角

90.00

β 角

99.71

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm2Si3Ir5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1051

eV/atom

形成能

-0.8778

eV/atom

校正后总能量

-156.5892

原始总能量

-156.5892

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.5486

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_16_spg36

分解产物

Tm4Si9Ir13 Tm2SiIr3

计算时间

2023-06-25 09:27:53.210102

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: agm005614101).

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 agm005614101
data_agm005614101
_cell_length_a     4.05875
_cell_length_b     6.62488
_cell_length_c     12.02966
_cell_angle_alpha  90.00000
_cell_angle_beta   99.71210
_cell_angle_gamma  90.00000
_cell_volume       318.82639
_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 0.47763 0.75469 0.95526 1.00000
  Tm2 Tm 0.17524 0.73795 0.35049 1.00000
  Tm3 Tm 0.82476 0.23795 0.64951 1.00000
  Tm4 Tm 0.52237 0.25469 0.04474 1.00000
  Si1 Si 0.76744 0.72615 0.53488 1.00000
  Si2 Si 0.61051 0.52645 0.22103 1.00000
  Si3 Si 0.04505 0.95950 0.09010 1.00000
  Si4 Si 0.23256 0.22615 0.46512 1.00000
  Si5 Si 0.95495 0.45950 0.90990 1.00000
  Si6 Si 0.38949 0.02645 0.77897 1.00000
  Ir1 Ir 0.40170 0.40607 0.80339 1.00000
  Ir2 Ir 0.29120 0.52252 0.58239 1.00000
  Ir3 Ir 0.70880 0.02252 0.41761 1.00000
  Ir4 Ir 0.13130 0.21042 0.26260 1.00000
  Ir5 Ir 0.29370 0.92919 0.58740 1.00000
  Ir6 Ir 0.94373 0.09187 0.88745 1.00000
  Ir7 Ir 0.70630 0.42919 0.41260 1.00000
  Ir8 Ir 0.86870 0.71042 0.73740 1.00000
  Ir9 Ir 0.05627 0.59187 0.11255 1.00000
  Ir10 Ir 0.59830 0.90607 0.19661 1.00000

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