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Er3Fe3Si7

Alexandria ALEX

Alex-ID: agm008409271 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
Er3Fe3Si7
Alex-ID
agm008409271
元素数
3
位点数
13
空间群
Amm2 (#38)
晶系
orthorhombic
体积
208.56
ų
晶胞参数 a
13.0767
Å
晶胞参数 b
13.0767
Å
晶胞参数 c
4.0240
Å
α 角
90.00
°
β 角
90.00
°
γ 角
162.36
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Fe3Si7
Er
3.00 · 23.1%
Fe
3.00 · 23.1%
Si
7.00 · 53.8%

能量与稳定性

凸包上方能量
0.0954
eV/atom
形成能
-0.5853
eV/atom
校正后总能量
-84.6468
eV
原始总能量
-84.6468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0313
eV
费米能级态密度
10.1806
总磁矩
1.6117
μB

其他信息

原型 ID

A3B3C7_1_spg38

分解产物

Er5(Fe2Si7)2 Er2Fe3Si5 ErSi

计算时间

2024-05-05 14:55:17.749795

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: agm008409271).

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 agm008409271
data_agm008409271
_cell_length_a     13.07666
_cell_length_b     13.07666
_cell_length_c     4.02401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  162.35664
_cell_volume       208.55734
_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 0.00408 0.99592 0.00000 1.00000
  Er2 Er 0.68694 0.31306 0.50000 1.00000
  Er3 Er 0.31677 0.68323 0.50000 1.00000
  Fe1 Fe 0.86321 0.13678 0.00000 1.00000
  Fe2 Fe 0.13517 0.86483 0.00000 1.00000
  Fe3 Fe 0.45024 0.54976 0.50000 1.00000
  Si1 Si 0.59667 0.40333 0.00000 1.00000
  Si2 Si 0.40849 0.59151 0.00000 1.00000
  Si3 Si 0.77644 0.22356 0.00000 1.00000
  Si4 Si 0.22271 0.77729 0.00000 1.00000
  Si5 Si 0.90823 0.09177 0.50000 1.00000
  Si6 Si 0.09665 0.90335 0.50000 1.00000
  Si7 Si 0.53439 0.46561 0.50000 1.00000
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