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ErCoSn3

Alexandria ALEX

Alex-ID: agm005882811 · 空间群: Pbcm (#57)

基础信息

化学式
ErCoSn3
Alex-ID
agm005882811
元素数
3
位点数
20
空间群
Pbcm (#57)
晶系
orthorhombic
体积
445.09
ų
晶胞参数 a
5.9748
Å
晶胞参数 b
6.1281
Å
晶胞参数 c
12.1564
Å
α 角
90.00
°
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
ErCoSn3
Er
4.00 · 20.0%
Co
4.00 · 20.0%
Sn
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0454
eV/atom
形成能
-0.3493
eV/atom
校正后总能量
-101.7675
eV
原始总能量
-101.7675
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
12.9974
总磁矩
1.8179
μB

其他信息

原型 ID

ABC3_6791_spg57

分解产物

Er2Co3Sn5 Er5(Co2Sn5)2 Er7Co6Sn23

计算时间

2023-07-03 11:44:28.812363

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: agm005882811).

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 agm005882811
data_agm005882811
_cell_length_a     5.97476
_cell_length_b     6.12808
_cell_length_c     12.15637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.09089
_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 0.75000 0.52661 0.70157 1.00000
  Er2 Er 0.25000 0.47339 0.29843 1.00000
  Er3 Er 0.75000 0.02661 0.29843 1.00000
  Er4 Er 0.25000 0.97339 0.70157 1.00000
  Co1 Co 0.50000 0.25000 0.11408 1.00000
  Co2 Co 0.00000 0.75000 0.88592 1.00000
  Co3 Co 0.50000 0.75000 0.88592 1.00000
  Co4 Co 0.00000 0.25000 0.11408 1.00000
  Sn1 Sn 0.00000 0.25000 0.50691 1.00000
  Sn2 Sn 0.50000 0.75000 0.49309 1.00000
  Sn3 Sn 0.00000 0.75000 0.49309 1.00000
  Sn4 Sn 0.50000 0.25000 0.50691 1.00000
  Sn5 Sn 0.25000 0.08481 0.95248 1.00000
  Sn6 Sn 0.75000 0.91519 0.04752 1.00000
  Sn7 Sn 0.25000 0.58481 0.04752 1.00000
  Sn8 Sn 0.75000 0.41519 0.95248 1.00000
  Sn9 Sn 0.25000 0.47267 0.77550 1.00000
  Sn10 Sn 0.75000 0.52733 0.22450 1.00000
  Sn11 Sn 0.25000 0.97267 0.22450 1.00000
  Sn12 Sn 0.75000 0.02733 0.77550 1.00000
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