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Sm4(YTm)3

Alexandria ALEX

Alex-ID: agm005685671 · 空间群: Amm2 (#38)

基础信息

化学式
Sm4(YTm)3
Alex-ID
agm005685671
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
324.34
ų
晶胞参数 a
3.7694
Å
晶胞参数 b
9.2762
Å
晶胞参数 c
9.2762
Å
α 角
89.98
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4(YTm)3
Sm
4.00 · 40.0%
Y
3.00 · 30.0%
Tm
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0889
eV/atom
形成能
0.0832
eV/atom
校正后总能量
-50.8653
eV
原始总能量
-50.8653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0135
eV
费米能级态密度
7.4012
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Sm2Y YTm2 SmTm2

计算时间

2023-06-29 09:13:32.778776

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: agm005685671).

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 agm005685671
data_agm005685671
_cell_length_a     3.76938
_cell_length_b     9.27616
_cell_length_c     9.27616
_cell_angle_alpha  89.98049
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.34404
_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 0.63006 0.36994 1.00000
  Sm2 Sm 0.00000 0.37164 0.62836 1.00000
  Sm3 Sm 0.00000 0.86821 0.87098 1.00000
  Sm4 Sm 0.00000 0.12902 0.13179 1.00000
  Y1 Y 0.00000 0.50103 0.00070 1.00000
  Y2 Y 0.00000 0.99930 0.49897 1.00000
  Y3 Y 0.50000 0.16896 0.83104 1.00000
  Tm1 Tm 0.50000 0.83105 0.16895 1.00000
  Tm2 Tm 0.50000 0.33172 0.33101 1.00000
  Tm3 Tm 0.50000 0.66899 0.66828 1.00000
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