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Sm(Tm3Pd)2

Alexandria ALEX

Alex-ID: agm005646123 · 空间群: C2/m (#12)

基础信息

化学式
Sm(Tm3Pd)2
Alex-ID
agm005646123
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
237.05
ų
晶胞参数 a
5.2930
Å
晶胞参数 b
6.1928
Å
晶胞参数 c
8.4257
Å
α 角
82.63
°
β 角
71.69
°
γ 角
64.70
°

组成

元素组成(原子分数)
组成信息
化学式
Sm(Tm3Pd)2
Sm
1.00 · 11.1%
Tm
6.00 · 66.7%
Pd
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.3568
eV/atom
校正后总能量
-45.1495
eV
原始总能量
-45.1495
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.1719
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1444_spg12

分解产物

SmTm2 Tm2Pd

计算时间

2023-07-09 04:14:49.432481

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: agm005646123).

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 agm005646123
data_agm005646123
_cell_length_a     5.29296
_cell_length_b     6.19279
_cell_length_c     8.42566
_cell_angle_alpha  82.63262
_cell_angle_beta   71.69431
_cell_angle_gamma  64.70003
_cell_volume       237.04629
_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 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.04783 0.08778 0.81655 1.00000
  Tm2 Tm 0.31692 0.30152 0.06464 1.00000
  Tm3 Tm 0.68308 0.69848 0.93536 1.00000
  Tm4 Tm 0.36293 0.84969 0.42446 1.00000
  Tm5 Tm 0.63707 0.15031 0.57554 1.00000
  Tm6 Tm 0.95217 0.91222 0.18345 1.00000
  Pd1 Pd 0.32425 0.59059 0.76094 1.00000
  Pd2 Pd 0.67575 0.40941 0.23906 1.00000
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