SmSi2TcRh

Alexandria ALEX

Alex-ID: agm044991972 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式

SmSi2TcRh

Alex-ID

agm044991972

元素数

位点数

空间群

I-4m2 (#119)

晶系

tetragonal

体积

86.88

Å³

晶胞参数 a

5.7124

晶胞参数 b

5.7124

晶胞参数 c

5.7124

α 角

136.60

β 角

136.60

γ 角

63.05

组成

元素组成（原子分数）

组成信息

化学式

SmSi2TcRh

1.00 · 20.0%

2.00 · 40.0%

1.00 · 20.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8963

eV/atom

校正后总能量

-37.7683

原始总能量

-37.7683

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9244

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

SmSi2TcRh

计算时间

2024-09-25 03:54:28.875790

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: agm044991972).

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 agm044991972
data_agm044991972
_cell_length_a     5.71243
_cell_length_b     5.71243
_cell_length_c     5.71243
_cell_angle_alpha  136.60264
_cell_angle_beta   136.60264
_cell_angle_gamma  63.05001
_cell_volume       86.88201
_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
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.13123 0.13123 0.00000 1.00000
  Si2 Si 0.86877 0.86877 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000

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