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Tb2Nd2SmEr2

Alexandria ALEX

Alex-ID: agm017363468 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Tb2Nd2SmEr2
Alex-ID
agm017363468
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
228.96
ų
晶胞参数 a
17.9701
Å
晶胞参数 b
17.9701
Å
晶胞参数 c
17.9701
Å
α 角
168.54
°
β 角
168.54
°
γ 角
16.23
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Nd2SmEr2
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
1.00 · 14.3%
Er
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0279
eV/atom
形成能
0.0224
eV/atom
校正后总能量
-32.5020
eV
原始总能量
-32.5020
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
9.6306
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_117_spg119

分解产物

Nd2SmEr6 Nd(SmEr3)2 Tb4Nd3Sm

计算时间

2025-05-21 08:07:21

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: agm017363468).

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 agm017363468
data_agm017363468
_cell_length_a     17.97006
_cell_length_b     17.97006
_cell_length_c     17.97006
_cell_angle_alpha  168.54257
_cell_angle_beta   168.54257
_cell_angle_gamma  16.23048
_cell_volume       228.95971
_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 0.86022 0.86022 0.00000 1.00000
  Tb2 Tb 0.13978 0.13978 1.00000 1.00000
  Nd1 Nd 0.71239 0.71239 0.00000 1.00000
  Nd2 Nd 0.28761 0.28761 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.57029 0.57029 0.00000 1.00000
  Er2 Er 0.42971 0.42971 1.00000 1.00000
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