导航

HEAS Data Platform · 材料科学计算数据库

SmY3Tm8

Alexandria ALEX

Alex-ID: agm017605133 · 空间群: P1 (#1)

基础信息

化学式
SmY3Tm8
Alex-ID
agm017605133
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
374.94
ų
晶胞参数 a
6.6418
Å
晶胞参数 b
7.1886
Å
晶胞参数 c
9.1055
Å
α 角
66.71
°
β 角
72.41
°
γ 角
74.30
°

组成

元素组成(原子分数)
组成信息
化学式
SmY3Tm8
Sm
1.00 · 8.3%
Y
3.00 · 25.0%
Tm
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
0.0011
eV/atom
校正后总能量
-59.8716
eV
原始总能量
-59.8716
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
20.6883
总磁矩
-0.0005
μB

其他信息

原型 ID

AB3C8_355_spg1

分解产物

YTm2 SmTm2

计算时间

2025-03-13 02:59:25

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: agm017605133).

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 agm017605133
data_agm017605133
_cell_length_a     6.64180
_cell_length_b     7.18859
_cell_length_c     9.10548
_cell_angle_alpha  66.71002
_cell_angle_beta   72.41225
_cell_angle_gamma  74.29733
_cell_volume       374.93579
_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 0.72697 0.30326 0.52834 1.00000
  Y1 Y 0.05733 0.13857 0.19259 1.00000
  Y2 Y 0.27919 0.69148 0.47110 1.00000
  Y3 Y 0.94825 0.85599 0.80778 1.00000
  Tm1 Tm 0.60890 0.52647 0.13843 1.00000
  Tm2 Tm 0.05658 0.63651 0.19304 1.00000
  Tm3 Tm 0.61289 0.02472 0.13898 1.00000
  Tm4 Tm 0.72242 0.80228 0.52935 1.00000
  Tm5 Tm 0.28290 0.19189 0.47137 1.00000
  Tm6 Tm 0.39119 0.96912 0.86261 1.00000
  Tm7 Tm 0.39406 0.46841 0.86224 1.00000
  Tm8 Tm 0.94792 0.35755 0.80761 1.00000
获取直接链接