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Sm2CoSi2Tc

Alexandria ALEX

Alex-ID: agm052518052 · 空间群: Ibam (#72)

基础信息

化学式
Sm2CoSi2Tc
Alex-ID
agm052518052
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
233.86
ų
晶胞参数 a
7.9798
Å
晶胞参数 b
7.9798
Å
晶胞参数 c
7.9798
Å
α 角
136.91
°
β 角
137.00
°
γ 角
62.51
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2CoSi2Tc
Sm
4.00 · 33.3%
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Tc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-0.6333
eV/atom
校正后总能量
-83.1652
eV
原始总能量
-83.1652
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0238
eV
费米能级态密度
10.7361
总磁矩
0.0013
μB

其他信息

原型 ID

ABC2D2_333_spg72

分解产物

Sm2Si2Tc SmCoSi Sm(SiTc2)2 Sm

计算时间

2024-11-28 03:40:39.017018

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: agm052518052).

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 agm052518052
data_agm052518052
_cell_length_a     7.97975
_cell_length_b     7.97975
_cell_length_c     7.97975
_cell_angle_alpha  136.90554
_cell_angle_beta   137.00321
_cell_angle_gamma  62.50830
_cell_volume       233.86130
_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 0.08283 0.83874 0.24409 1.00000
  Sm2 Sm 0.91717 0.16126 0.75591 1.00000
  Sm3 Sm 0.40535 0.66126 0.74409 1.00000
  Sm4 Sm 0.59465 0.33874 0.25591 1.00000
  Co1 Co 0.00000 0.25000 0.25000 1.00000
  Co2 Co 0.00000 0.75000 0.75000 1.00000
  Si1 Si 0.67055 0.90944 0.76111 1.00000
  Si2 Si 0.14832 0.40944 0.73889 1.00000
  Si3 Si 0.85168 0.59056 0.26111 1.00000
  Si4 Si 0.32945 0.09056 0.23889 1.00000
  Tc1 Tc 0.50000 0.25000 0.75000 1.00000
  Tc2 Tc 0.50000 0.75000 0.25000 1.00000
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