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Nd3Er8Tl

Alexandria ALEX

Alex-ID: agm006012016 · 空间群: I-42m (#121)

基础信息

化学式
Nd3Er8Tl
Alex-ID
agm006012016
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
420.15
ų
晶胞参数 a
8.3045
Å
晶胞参数 b
8.3045
Å
晶胞参数 c
8.3045
Å
α 角
94.82
°
β 角
117.26
°
γ 角
117.26
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Er8Tl
Nd
3.00 · 25.0%
Er
8.00 · 66.7%
Tl
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.6007
eV/atom
形成能
0.5275
eV/atom
校正后总能量
-46.8558
eV
原始总能量
-46.8558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0323
eV
费米能级态密度
18.1038
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C8_304_spg8

分解产物

NdEr8 Nd2Er7 Nd5Tl3

计算时间

2023-09-08 15:19:31.533359

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: agm006012016).

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 agm006012016
data_agm006012016
_cell_length_a     8.30454
_cell_length_b     8.30454
_cell_length_c     8.30454
_cell_angle_alpha  94.81674
_cell_angle_beta   117.25912
_cell_angle_gamma  117.25913
_cell_volume       420.14944
_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
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50383 0.26719 0.26719 1.00000
  Er2 Er 0.49617 0.76336 0.76336 1.00000
  Er3 Er 0.00000 0.73281 0.23664 1.00000
  Er4 Er 1.00000 0.23664 0.73281 1.00000
  Er5 Er 0.25363 0.38153 0.38153 1.00000
  Er6 Er 0.74637 0.12789 0.12789 1.00000
  Er7 Er 0.00000 0.61847 0.87211 1.00000
  Er8 Er 1.00000 0.87211 0.61847 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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