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Er3ScTc

Alexandria ALEX

Alex-ID: agm005750175 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Er3ScTc
Alex-ID
agm005750175
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
520.30
ų
晶胞参数 a
3.5661
Å
晶胞参数 b
10.6803
Å
晶胞参数 c
13.6609
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
Er3ScTc
Er
12.00 · 60.0%
Sc
4.00 · 20.0%
Tc
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0662
eV/atom
形成能
-0.0592
eV/atom
校正后总能量
-122.7282
eV
原始总能量
-122.7282
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
17.7588
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5849_spg62

分解产物

Er3Tc Sc3Tc Er

计算时间

2023-07-05 22:09:25.771586

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: agm005750175).

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 agm005750175
data_agm005750175
_cell_length_a     3.56610
_cell_length_b     10.68029
_cell_length_c     13.66088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.30097
_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 0.25000 0.04623 0.40147 1.00000
  Er2 Er 0.75000 0.45377 0.90147 1.00000
  Er3 Er 0.75000 0.95377 0.59853 1.00000
  Er4 Er 0.25000 0.54623 0.09853 1.00000
  Er5 Er 0.25000 0.31062 0.25704 1.00000
  Er6 Er 0.75000 0.18938 0.75704 1.00000
  Er7 Er 0.75000 0.68938 0.74296 1.00000
  Er8 Er 0.25000 0.81062 0.24296 1.00000
  Er9 Er 0.25000 0.42787 0.66805 1.00000
  Er10 Er 0.75000 0.07213 0.16805 1.00000
  Er11 Er 0.75000 0.57213 0.33195 1.00000
  Er12 Er 0.25000 0.92787 0.83195 1.00000
  Sc1 Sc 0.25000 0.19161 0.98458 1.00000
  Sc2 Sc 0.75000 0.30839 0.48458 1.00000
  Sc3 Sc 0.75000 0.80839 0.01542 1.00000
  Sc4 Sc 0.25000 0.69161 0.51542 1.00000
  Tc1 Tc 0.25000 0.17706 0.58972 1.00000
  Tc2 Tc 0.75000 0.32294 0.08972 1.00000
  Tc3 Tc 0.75000 0.82294 0.41028 1.00000
  Tc4 Tc 0.25000 0.67706 0.91028 1.00000
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