导航

HEAS Data Platform · 材料科学计算数据库

TbEr14Sc

Alexandria ALEX

Alex-ID: agm005776702 · 空间群: P4/mmm (#123)

基础信息

化学式
TbEr14Sc
Alex-ID
agm005776702
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
481.78
ų
晶胞参数 a
6.9877
Å
晶胞参数 b
6.9877
Å
晶胞参数 c
9.8669
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
TbEr14Sc
Tb
1.00 · 6.3%
Er
14.00 · 87.5%
Sc
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
0.0257
eV/atom
校正后总能量
-74.4325
eV
原始总能量
-74.4325
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
19.2586
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

TbEr8 Er Sc

计算时间

2023-07-19 04:03:58.309204

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: agm005776702).

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 agm005776702
data_agm005776702
_cell_length_a     6.98770
_cell_length_b     6.98770
_cell_length_c     9.86688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99936
_cell_volume       481.77944
_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 0.87516 0.12484 0.00000 1.00000
  Er1 Er 0.37504 0.62496 0.50000 1.00000
  Er2 Er 0.87500 0.12500 0.50000 1.00000
  Er3 Er 0.87475 0.62482 0.00000 1.00000
  Er4 Er 0.87508 0.62507 0.50000 1.00000
  Er5 Er 0.37518 0.12525 0.00000 1.00000
  Er6 Er 0.37493 0.12492 0.50000 1.00000
  Er7 Er 0.62333 0.87332 0.75143 1.00000
  Er8 Er 0.62333 0.87332 0.24857 1.00000
  Er9 Er 0.12668 0.37667 0.75143 1.00000
  Er10 Er 0.12668 0.37667 0.24857 1.00000
  Er11 Er 0.12657 0.87343 0.75156 1.00000
  Er12 Er 0.12657 0.87343 0.24844 1.00000
  Er13 Er 0.62344 0.37656 0.75145 1.00000
  Er14 Er 0.62344 0.37656 0.24855 1.00000
  Sc1 Sc 0.37485 0.62515 0.00000 1.00000
获取直接链接