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Er3CoSn3

Alexandria ALEX

Alex-ID: agm005936612 · 空间群: C2/m (#12)

基础信息

化学式
Er3CoSn3
Alex-ID
agm005936612
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
335.53
ų
晶胞参数 a
4.3974
Å
晶胞参数 b
5.9159
Å
晶胞参数 c
14.0772
Å
α 角
84.52
°
β 角
81.01
°
γ 角
68.18
°

组成

元素组成(原子分数)
组成信息
化学式
Er3CoSn3
Er
6.00 · 42.9%
Co
2.00 · 14.3%
Sn
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-0.5955
eV/atom
校正后总能量
-73.9790
eV
原始总能量
-73.9790
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0226
eV
费米能级态密度
11.5092
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_609_spg12

分解产物

Er11Sn10 Er3Co2Sn3 ErSn2

计算时间

2023-08-04 22:28:23.429213

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: agm005936612).

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 agm005936612
data_agm005936612
_cell_length_a     4.39744
_cell_length_b     5.91591
_cell_length_c     14.07722
_cell_angle_alpha  84.51840
_cell_angle_beta   81.01419
_cell_angle_gamma  68.18186
_cell_volume       335.53076
_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 0.51843 0.34558 0.61756 1.00000
  Er2 Er 0.48157 0.65442 0.38244 1.00000
  Er3 Er 0.25982 0.23916 0.24121 1.00000
  Er4 Er 0.74018 0.76084 0.75879 1.00000
  Er5 Er 0.40472 0.27038 0.92018 1.00000
  Er6 Er 0.59528 0.72962 0.07982 1.00000
  Co1 Co 0.75458 0.10390 0.38693 1.00000
  Co2 Co 0.24542 0.89610 0.61307 1.00000
  Sn1 Sn 0.84628 0.76990 0.53753 1.00000
  Sn2 Sn 0.15372 0.23010 0.46247 1.00000
  Sn3 Sn 0.13104 0.81520 0.92272 1.00000
  Sn4 Sn 0.86896 0.18480 0.07728 1.00000
  Sn5 Sn 0.97150 0.81707 0.23994 1.00000
  Sn6 Sn 0.02850 0.18293 0.76006 1.00000
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