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Sm2DyErTl4

Alexandria ALEX

Alex-ID: agm024702435 · 空间群: R-3m (#166)

基础信息

化学式
Sm2DyErTl4
Alex-ID
agm024702435
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
223.87
ų
晶胞参数 a
9.3599
Å
晶胞参数 b
9.3599
Å
晶胞参数 c
9.3599
Å
α 角
33.61
°
β 角
33.61
°
γ 角
33.61
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2DyErTl4
Sm
2.00 · 25.0%
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Tl
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-0.3519
eV/atom
校正后总能量
-30.8943
eV
原始总能量
-30.8943
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
7.1551
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D4_367_spg23

分解产物

Sm3ErTl4 SmDyTl2 DyEr2Tl3

计算时间

2025-03-02 03:30:34

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: agm024702435).

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 agm024702435
data_agm024702435
_cell_length_a     9.35992
_cell_length_b     9.35992
_cell_length_c     9.35992
_cell_angle_alpha  33.61436
_cell_angle_beta   33.61436
_cell_angle_gamma  33.61436
_cell_volume       223.86817
_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 0.24973 0.24973 0.24973 1.00000
  Sm2 Sm 0.75027 0.75027 0.75027 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.87485 0.87485 0.87485 1.00000
  Tl2 Tl 0.62464 0.62464 0.62464 1.00000
  Tl3 Tl 0.12515 0.12515 0.12515 1.00000
  Tl4 Tl 0.37536 0.37536 0.37536 1.00000
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