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SmDy3Tm4

Alexandria ALEX

Alex-ID: agm017402407 · 空间群: C2/m (#12)

基础信息

化学式
SmDy3Tm4
Alex-ID
agm017402407
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
246.38
ų
晶胞参数 a
11.9227
Å
晶胞参数 b
11.9227
Å
晶胞参数 c
6.1119
Å
α 角
75.13
°
β 角
104.87
°
γ 角
162.92
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy3Tm4
Sm
1.00 · 12.5%
Dy
3.00 · 37.5%
Tm
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
0.0001
eV/atom
校正后总能量
-36.4202
eV
原始总能量
-36.4202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
9.9271
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_66_spg6

分解产物

DyTm5 Sm3Dy5 SmDy5

计算时间

2025-02-03 05:34:42

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: agm017402407).

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 agm017402407
data_agm017402407
_cell_length_a     11.92275
_cell_length_b     11.92275
_cell_length_c     6.11190
_cell_angle_alpha  75.13011
_cell_angle_beta   104.86989
_cell_angle_gamma  162.92402
_cell_volume       246.38000
_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 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.75029 0.24971 0.75034 1.00000
  Dy3 Dy 0.24971 0.75029 0.24966 1.00000
  Tm1 Tm 0.37461 0.62539 0.03813 1.00000
  Tm2 Tm 0.62539 0.37461 0.96187 1.00000
  Tm3 Tm 0.12553 0.87447 0.46117 1.00000
  Tm4 Tm 0.87447 0.12553 0.53883 1.00000
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