导航

HEAS Data Platform · 材料科学计算数据库

Tb2Er12Sc5

Alexandria ALEX

Alex-ID: agm003371237 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Er12Sc5
Alex-ID
agm003371237
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
565.34
ų
晶胞参数 a
8.6270
Å
晶胞参数 b
9.0352
Å
晶胞参数 c
8.2563
Å
α 角
91.11
°
β 角
90.00
°
γ 角
118.52
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Er12Sc5
Tb
2.00 · 10.5%
Er
12.00 · 63.2%
Sc
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1510
eV/atom
形成能
0.1480
eV/atom
校正后总能量
-92.8645
eV
原始总能量
-92.8644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
30.8024
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_170_spg12

分解产物

TbEr8 TbEr2 Sc

计算时间

2022-02-08 12:32:37.254854

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: agm003371237).

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 agm003371237
data_agm003371237
_cell_length_a     8.62697
_cell_length_b     9.03519
_cell_length_c     8.25627
_cell_angle_alpha  91.10546
_cell_angle_beta   90.00000
_cell_angle_gamma  118.51635
_cell_volume       565.33541
_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
  Tb1 Tb 0.78717 1.00000 1.00000 1.00000
  Tb2 Tb 0.21283 0.00000 0.00000 1.00000
  Er1 Er 0.83397 0.66794 0.12979 1.00000
  Er2 Er 0.01688 0.62485 0.77656 1.00000
  Er3 Er 0.60796 0.62485 0.77656 1.00000
  Er4 Er 0.18266 0.78088 0.38639 1.00000
  Er5 Er 0.59822 0.78088 0.38639 1.00000
  Er6 Er 0.44535 0.89070 0.72225 1.00000
  Er7 Er 0.55465 0.10930 0.27775 1.00000
  Er8 Er 0.81734 0.21912 0.61361 1.00000
  Er9 Er 0.40178 0.21912 0.61361 1.00000
  Er10 Er 0.98312 0.37515 0.22344 1.00000
  Er11 Er 0.39204 0.37515 0.22344 1.00000
  Er12 Er 0.16603 0.33206 0.87021 1.00000
  Sc1 Sc 0.24538 0.49076 0.54800 1.00000
  Sc2 Sc 0.35296 0.70593 0.05742 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.64704 0.29407 0.94258 1.00000
  Sc5 Sc 0.75462 0.50924 0.45200 1.00000
获取直接链接