Sm3Ho3TcSb2

Alexandria ALEX

Alex-ID: agm034998046 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Sm3Ho3TcSb2

Alex-ID

agm034998046

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

253.59

Å³

晶胞参数 a

8.2577

晶胞参数 b

8.2577

晶胞参数 c

4.2942

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Sm3Ho3TcSb2

3.00 · 33.3%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.6322

eV/atom

校正后总能量

-52.1932

原始总能量

-52.1932

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.9503

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3_47_spg189

分解产物

Ho3Tc Sm5Sb3 Ho6TcSb2 HoTc2

计算时间

2024-12-06 09:28:37

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: agm034998046).

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 agm034998046
data_agm034998046
_cell_length_a     8.25769
_cell_length_b     8.25769
_cell_length_c     4.29422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       253.59016
_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 0.40030 0.00000 0.50000 1.00000
  Sm2 Sm 0.59970 0.59970 0.50000 1.00000
  Sm3 Sm 0.00000 0.40030 0.50000 1.00000
  Ho1 Ho 0.00000 0.76650 0.00000 1.00000
  Ho2 Ho 0.23350 0.23350 0.00000 1.00000
  Ho3 Ho 0.76650 0.00000 0.00000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.66667 0.33333 0.00000 1.00000
  Sb2 Sb 0.33333 0.66667 0.00000 1.00000

获取直接链接