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Tb2Pr6NdY3

Alexandria ALEX

Alex-ID: agm004632115 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb2Pr6NdY3
Alex-ID
agm004632115
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
411.48
ų
晶胞参数 a
6.3450
Å
晶胞参数 b
6.3450
Å
晶胞参数 c
11.9923
Å
α 角
95.05
°
β 角
95.05
°
γ 角
120.02
°

组成

元素组成（原子分数）
组成信息
化学式
Tb2Pr6NdY3
Tb
2.00 · 16.7%
Pr
6.00 · 50.0%
Nd
1.00 · 8.3%
Y
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
0.0116
eV/atom
校正后总能量
-61.9902
eV
原始总能量
-61.9902
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
14.6411
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Pr3NdY4 Tb4Pr3Nd PrY2 Pr

计算时间

2022-06-30 18:20:41.500991

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: agm004632115).

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 agm004632115
data_agm004632115
_cell_length_a     6.34500
_cell_length_b     6.34500
_cell_length_c     11.99229
_cell_angle_alpha  95.05263
_cell_angle_beta   95.05263
_cell_angle_gamma  120.02371
_cell_volume       411.47529
_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 0.33350 0.66650 0.00000 1.00000
  Tb2 Tb 0.66650 0.33350 0.00000 1.00000
  Pr1 Pr 0.91578 0.58181 0.74920 1.00000
  Pr2 Pr 0.75029 0.75029 0.25085 1.00000
  Pr3 Pr 0.08422 0.41819 0.25080 1.00000
  Pr4 Pr 0.58181 0.91578 0.74920 1.00000
  Pr5 Pr 0.24971 0.24971 0.74915 1.00000
  Pr6 Pr 0.41819 0.08422 0.25080 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.16685 0.83315 0.50000 1.00000
  Y2 Y 0.83315 0.16685 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
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