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Tb2Pm2Nd

Alexandria ALEX

Alex-ID: agm032172713 · 空间群: I4/mmm (#139)

基础信息

化学式
Tb2Pm2Nd
Alex-ID
agm032172713
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
167.95
ų
晶胞参数 a
3.6246
Å
晶胞参数 b
3.6246
Å
晶胞参数 c
13.0376
Å
α 角
82.01
°
β 角
97.99
°
γ 角
90.14
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pm2Nd
Tb
2.00 · 40.0%
Pm
2.00 · 40.0%
Nd
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0519
eV/atom
形成能
0.0182
eV/atom
校正后总能量
-23.4471
eV
原始总能量
-23.4471
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
6.7741
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_556_spg65

分解产物

Tb5Pm3 TbPmNd Pm

计算时间

2025-04-14 12:00:21

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: agm032172713).

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 agm032172713
data_agm032172713
_cell_length_a     3.62462
_cell_length_b     3.62462
_cell_length_c     13.03762
_cell_angle_alpha  82.00997
_cell_angle_beta   97.99003
_cell_angle_gamma  90.14414
_cell_volume       167.95289
_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 0.59976 0.40024 0.69962 1.00000
  Tb2 Tb 0.40024 0.59976 0.30038 1.00000
  Pm1 Pm 0.80062 0.19938 0.10131 1.00000
  Pm2 Pm 0.19938 0.80062 0.89869 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
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