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Er3ScTc8

Alexandria ALEX

Alex-ID: agm005989321 · 空间群: R3m (#160)

基础信息

化学式
Er3ScTc8
Alex-ID
agm005989321
元素数
3
位点数
12
空间群
R3m (#160)
晶系
trigonal
体积
216.62
ų
晶胞参数 a
5.3513
Å
晶胞参数 b
5.3513
Å
晶胞参数 c
9.2650
Å
α 角
73.21
°
β 角
73.21
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er3ScTc8
Er
3.00 · 25.0%
Sc
1.00 · 8.3%
Tc
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0449
eV/atom
形成能
-0.2010
eV/atom
校正后总能量
-105.3603
eV
原始总能量
-105.3603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
14.2764
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_29_spg160

分解产物

ScTc2 ErTc2

计算时间

2023-09-12 13:38:30

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: agm005989321).

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 agm005989321
data_agm005989321
_cell_length_a     5.35129
_cell_length_b     5.35129
_cell_length_c     9.26495
_cell_angle_alpha  73.21435
_cell_angle_beta   73.21434
_cell_angle_gamma  60.00001
_cell_volume       216.61715
_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 0.37480 0.37480 0.87561 1.00000
  Er2 Er 0.99932 0.99932 0.00205 1.00000
  Er3 Er 0.50061 0.50061 0.49816 1.00000
  Sc1 Sc 0.87515 0.87515 0.37456 1.00000
  Tc1 Tc 0.93562 0.43692 0.19054 1.00000
  Tc2 Tc 0.44001 0.93779 0.68442 1.00000
  Tc3 Tc 0.43692 0.43692 0.19054 1.00000
  Tc4 Tc 0.93779 0.93779 0.68442 1.00000
  Tc5 Tc 0.18767 0.18767 0.43700 1.00000
  Tc6 Tc 0.68742 0.68742 0.93774 1.00000
  Tc7 Tc 0.43692 0.93562 0.19054 1.00000
  Tc8 Tc 0.93779 0.44001 0.68442 1.00000
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