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Er3Sc7Ru4

Alexandria ALEX

Alex-ID: agm005697129 · 空间群: C2/m (#12)

基础信息

化学式
Er3Sc7Ru4
Alex-ID
agm005697129
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
306.88
ų
晶胞参数 a
4.0178
Å
晶胞参数 b
8.6668
Å
晶胞参数 c
9.7190
Å
α 角
70.30
°
β 角
78.07
°
γ 角
76.60
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Sc7Ru4
Er
3.00 · 21.4%
Sc
7.00 · 50.0%
Ru
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1024
eV/atom
形成能
-0.3164
eV/atom
校正后总能量
-99.5427
eV
原始总能量
-99.5427
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0414
eV
费米能级态密度
13.6667
总磁矩
0.0034
μB

其他信息

原型 ID

A3B4C7_35_spg12

分解产物

Sc2Ru Er3Ru Sc11Ru4

计算时间

2023-06-29 17:34:46.368826

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: agm005697129).

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 agm005697129
data_agm005697129
_cell_length_a     4.01780
_cell_length_b     8.66680
_cell_length_c     9.71903
_cell_angle_alpha  70.30129
_cell_angle_beta   78.07113
_cell_angle_gamma  76.59737
_cell_volume       306.87803
_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 0.30824 0.17905 0.20447 1.00000
  Er2 Er 0.69176 0.82095 0.79553 1.00000
  Er3 Er 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32081 0.84167 0.51671 1.00000
  Sc2 Sc 0.49089 0.24762 0.77060 1.00000
  Sc3 Sc 0.83220 0.41267 0.92294 1.00000
  Sc4 Sc 0.67919 0.15833 0.48329 1.00000
  Sc5 Sc 0.16780 0.58733 0.07706 1.00000
  Sc6 Sc 0.00000 0.00000 0.00000 1.00000
  Sc7 Sc 0.50911 0.75238 0.22940 1.00000
  Ru1 Ru 0.67373 0.42066 0.23188 1.00000
  Ru2 Ru 0.32627 0.57934 0.76812 1.00000
  Ru3 Ru 0.88758 0.90906 0.31577 1.00000
  Ru4 Ru 0.11242 0.09094 0.68423 1.00000
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