导航

HEAS Data Platform · 材料科学计算数据库

Sm2Re3Tc

Alexandria ALEX

Alex-ID: agm033100573 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Sm2Re3Tc
Alex-ID
agm033100573
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
230.93
ų
晶胞参数 a
5.4151
Å
晶胞参数 b
5.4151
Å
晶胞参数 c
9.0938
Å
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
Sm2Re3Tc
Sm
4.00 · 33.3%
Re
6.00 · 50.0%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0732
eV/atom
校正后总能量
-115.1927
eV
原始总能量
-115.1927
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.6357
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_631_spg194

分解产物

Sm2Re3Tc

计算时间

2025-04-14 13:58:48

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: agm033100573).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm033100573
data_agm033100573
_cell_length_a     5.41508
_cell_length_b     5.41508
_cell_length_c     9.09376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       230.93215
_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 0.66667 0.33333 0.43755 1.00000
  Sm2 Sm 0.33333 0.66667 0.56245 1.00000
  Sm3 Sm 0.33333 0.66667 0.93755 1.00000
  Sm4 Sm 0.66667 0.33333 0.06245 1.00000
  Re1 Re 0.17038 0.34075 0.25000 1.00000
  Re2 Re 0.34075 0.17038 0.75000 1.00000
  Re3 Re 0.82962 0.65925 0.75000 1.00000
  Re4 Re 0.17038 0.82962 0.25000 1.00000
  Re5 Re 0.82962 0.17038 0.75000 1.00000
  Re6 Re 0.65925 0.82962 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
获取直接链接