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Tb3Nd8Er3

Alexandria ALEX

Alex-ID: agm005692647 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Tb3Nd8Er3
Alex-ID
agm005692647
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
472.57
ų
晶胞参数 a
5.6913
Å
晶胞参数 b
9.7829
Å
晶胞参数 c
9.7829
Å
α 角
102.03
°
β 角
73.12
°
γ 角
73.12
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Nd8Er3
Tb
3.00 · 21.4%
Nd
8.00 · 57.1%
Er
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
0.1092
eV/atom
校正后总能量
-64.2356
eV
原始总能量
-64.2356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0196
eV
费米能级态密度
18.9245
总磁矩
-0.0008
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Tb(NdEr3)2 Tb5Nd3 Nd

计算时间

2023-06-29 11:12:34.959939

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: agm005692647).

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 agm005692647
data_agm005692647
_cell_length_a     5.69130
_cell_length_b     9.78287
_cell_length_c     9.78287
_cell_angle_alpha  102.02917
_cell_angle_beta   73.11715
_cell_angle_gamma  73.11716
_cell_volume       472.56641
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.82063 0.17937 1.00000
  Tb3 Tb 1.00000 0.17937 0.82063 1.00000
  Nd1 Nd 0.65788 0.11818 0.56643 1.00000
  Nd2 Nd 0.34212 0.88182 0.43357 1.00000
  Nd3 Nd 0.65788 0.56643 0.11818 1.00000
  Nd4 Nd 0.34212 0.43357 0.88182 1.00000
  Nd5 Nd 0.83721 0.76653 0.55903 1.00000
  Nd6 Nd 0.16279 0.23347 0.44097 1.00000
  Nd7 Nd 0.83721 0.55903 0.76653 1.00000
  Nd8 Nd 0.16279 0.44097 0.23347 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.80123 0.19863 0.19863 1.00000
  Er3 Er 0.19877 0.80137 0.80137 1.00000
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