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TbPm2DyHo2

Alexandria ALEX

Alex-ID: agm004742289 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
TbPm2DyHo2
Alex-ID
agm004742289
元素数
4
位点数
12
空间群
Pnnm (#58)
晶系
orthorhombic
体积
399.13
ų
晶胞参数 a
3.3879
Å
晶胞参数 b
6.5585
Å
晶胞参数 c
17.9630
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbPm2DyHo2
Tb
2.00 · 16.7%
Pm
4.00 · 33.3%
Dy
2.00 · 16.7%
Ho
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2761
eV/atom
形成能
0.2674
eV/atom
校正后总能量
-52.5802
eV
原始总能量
-52.5802
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
19.5638
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D2_304_spg58

分解产物

Pm(DyHo3)2 Pm2DyHo6 Tb2Pm3Dy

计算时间

2023-03-26 14:58:12.988269

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: agm004742289).

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 agm004742289
data_agm004742289
_cell_length_a     3.38789
_cell_length_b     6.55848
_cell_length_c     17.96295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       399.12584
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.50000 0.27287 0.31377 1.00000
  Pm2 Pm 0.00000 0.77287 0.18623 1.00000
  Pm3 Pm 0.50000 0.72713 0.68623 1.00000
  Pm4 Pm 0.00000 0.22713 0.81377 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.77532 0.35432 1.00000
  Ho2 Ho 0.50000 0.22468 0.64568 1.00000
  Ho3 Ho 0.00000 0.72468 0.85432 1.00000
  Ho4 Ho 0.00000 0.27532 0.14568 1.00000
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