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TbNdY5Er2

Alexandria ALEX

Alex-ID: agm005146459 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbNdY5Er2
Alex-ID
agm005146459
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
592.79
ų
晶胞参数 a
5.6286
Å
晶胞参数 b
10.3911
Å
晶胞参数 c
10.5288
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.71
°

组成

元素组成(原子分数)
组成信息
化学式
TbNdY5Er2
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1678
eV/atom
形成能
0.1602
eV/atom
校正后总能量
-98.8080
eV
原始总能量
-98.8080
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
31.5143
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

TbNdY4 Y5Er YEr5

计算时间

2023-01-19 17:58:59.918690

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: agm005146459).

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 agm005146459
data_agm005146459
_cell_length_a     5.62856
_cell_length_b     10.39114
_cell_length_c     10.52883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71395
_cell_volume       592.78685
_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 0.80288 0.60576 0.51388 1.00000
  Tb2 Tb 0.19712 0.39424 0.01388 1.00000
  Nd1 Nd 0.58470 0.16940 0.94792 1.00000
  Nd2 Nd 0.41530 0.83060 0.44792 1.00000
  Y1 Y 0.38493 0.76985 0.02359 1.00000
  Y2 Y 0.72113 0.44226 0.81833 1.00000
  Y3 Y 0.47819 0.95637 0.73615 1.00000
  Y4 Y 0.29855 0.59711 0.70766 1.00000
  Y5 Y 0.98301 0.96603 0.52271 1.00000
  Y6 Y 0.61507 0.23015 0.52359 1.00000
  Y7 Y 0.27887 0.55774 0.31833 1.00000
  Y8 Y 0.52181 0.04363 0.23615 1.00000
  Y9 Y 0.70145 0.40289 0.20766 1.00000
  Y10 Y 0.01699 0.03397 0.02271 1.00000
  Er1 Er 0.88726 0.77452 0.81854 1.00000
  Er2 Er 0.11152 0.22305 0.73520 1.00000
  Er3 Er 0.11274 0.22548 0.31854 1.00000
  Er4 Er 0.88848 0.77695 0.23520 1.00000
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