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Er3Tm5Sn

Alexandria ALEX

Alex-ID: agm003563736 · 空间群: C2/m (#12)

基础信息

化学式
Er3Tm5Sn
Alex-ID
agm003563736
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
590.68
ų
晶胞参数 a
7.9507
Å
晶胞参数 b
7.9507
Å
晶胞参数 c
10.7935
Å
α 角
84.66
°
β 角
84.66
°
γ 角
60.55
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Tm5Sn
Er
6.00 · 33.3%
Tm
10.00 · 55.6%
Sn
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.5967
eV/atom
形成能
0.3779
eV/atom
校正后总能量
-73.2952
eV
原始总能量
-73.2952
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
21.8146
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_240_spg12

分解产物

ErTm2 ErTm5 Er5Sn3

计算时间

2022-03-25 08:02:31.059153

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: agm003563736).

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 agm003563736
data_agm003563736
_cell_length_a     7.95075
_cell_length_b     7.95075
_cell_length_c     10.79352
_cell_angle_alpha  84.65811
_cell_angle_beta   84.65811
_cell_angle_gamma  60.55051
_cell_volume       590.68216
_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
  Er1 Er 0.66608 0.66608 0.78638 1.00000
  Er2 Er 0.73279 0.73279 0.46667 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.00000 0.00000 0.50000 1.00000
  Er5 Er 0.33392 0.33392 0.21362 1.00000
  Er6 Er 0.26721 0.26721 0.53333 1.00000
  Tm1 Tm 0.92998 0.32218 0.23090 1.00000
  Tm2 Tm 0.33443 0.66557 0.00000 1.00000
  Tm3 Tm 0.75979 0.75979 0.04718 1.00000
  Tm4 Tm 0.50687 0.50687 0.35374 1.00000
  Tm5 Tm 0.49313 0.49313 0.64626 1.00000
  Tm6 Tm 0.24021 0.24021 0.95282 1.00000
  Tm7 Tm 0.32218 0.92998 0.23090 1.00000
  Tm8 Tm 0.66557 0.33443 0.00000 1.00000
  Tm9 Tm 0.07002 0.67782 0.76910 1.00000
  Tm10 Tm 0.67782 0.07002 0.76910 1.00000
  Sn1 Sn 0.09456 0.09456 0.73870 1.00000
  Sn2 Sn 0.90544 0.90544 0.26130 1.00000
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