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Tb2Er8Sc3

Alexandria ALEX

Alex-ID: agm005606757 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Er8Sc3
Alex-ID
agm005606757
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
389.46
ų
晶胞参数 a
12.8559
Å
晶胞参数 b
12.8559
Å
晶胞参数 c
6.0509
Å
α 角
45.31
°
β 角
45.31
°
γ 角
35.24
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Er8Sc3
Tb
2.00 · 15.4%
Er
8.00 · 61.5%
Sc
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.1800
eV/atom
形成能
0.1768
eV/atom
校正后总能量
-62.4642
eV
原始总能量
-62.4642
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
16.8563
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_313_spg12

分解产物

TbEr8 TbEr2 Sc

计算时间

2023-06-20 18:00:36.120324

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: agm005606757).

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 agm005606757
data_agm005606757
_cell_length_a     12.85593
_cell_length_b     12.85593
_cell_length_c     6.05095
_cell_angle_alpha  45.31232
_cell_angle_beta   45.31232
_cell_angle_gamma  35.23754
_cell_volume       389.45804
_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 0.32144 0.32144 0.03956 1.00000
  Tb2 Tb 0.67856 0.67856 0.96044 1.00000
  Er1 Er 0.50927 0.50927 0.20608 1.00000
  Er2 Er 0.49073 0.49073 0.79392 1.00000
  Er3 Er 0.17986 0.17986 0.89260 1.00000
  Er4 Er 0.82014 0.82014 0.10740 1.00000
  Er5 Er 0.08912 0.60800 0.51678 1.00000
  Er6 Er 0.60800 0.08912 0.51678 1.00000
  Er7 Er 0.39200 0.91088 0.48322 1.00000
  Er8 Er 0.91088 0.39200 0.48322 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.82223 0.17777 0.50000 1.00000
  Sc3 Sc 0.17777 0.82223 0.50000 1.00000
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