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Er2Sn4Ru3

Alexandria ALEX

Alex-ID: agm034284302 · 空间群: P2_1/c (#14)

基础信息

化学式
Er2Sn4Ru3
Alex-ID
agm034284302
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
367.32
ų
晶胞参数 a
7.1945
Å
晶胞参数 b
7.4325
Å
晶胞参数 c
7.2024
Å
α 角
90.00
°
β 角
107.50
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Sn4Ru3
Er
4.00 · 22.2%
Sn
8.00 · 44.4%
Ru
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0482
eV/atom
形成能
-0.4340
eV/atom
校正后总能量
-113.7403
eV
原始总能量
-113.7403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0260
eV
费米能级态密度
10.8328
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Er(Sn3Ru2)2 Sn7Ru3 ErSnRu

计算时间

2025-01-29 07:31:48

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: agm034284302).

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 agm034284302
data_agm034284302
_cell_length_a     7.19454
_cell_length_b     7.43248
_cell_length_c     7.20244
_cell_angle_alpha  90.00000
_cell_angle_beta   107.49604
_cell_angle_gamma  90.00000
_cell_volume       367.32065
_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 0.46032 0.69564 0.80701 1.00000
  Er2 Er 0.03968 0.19564 0.19299 1.00000
  Er3 Er 0.53968 0.30436 0.19299 1.00000
  Er4 Er 0.96032 0.80436 0.80701 1.00000
  Sn1 Sn 0.14530 0.41221 0.87729 1.00000
  Sn2 Sn 0.35470 0.91221 0.12271 1.00000
  Sn3 Sn 0.85470 0.58779 0.12271 1.00000
  Sn4 Sn 0.64530 0.08779 0.87729 1.00000
  Sn5 Sn 0.13455 0.84051 0.45126 1.00000
  Sn6 Sn 0.36545 0.34051 0.54874 1.00000
  Sn7 Sn 0.86545 0.15949 0.54874 1.00000
  Sn8 Sn 0.63455 0.65949 0.45126 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.24011 0.07438 0.77180 1.00000
  Ru4 Ru 0.25989 0.57438 0.22820 1.00000
  Ru5 Ru 0.75989 0.92562 0.22820 1.00000
  Ru6 Ru 0.74011 0.42562 0.77180 1.00000
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