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Tb3(PrTm)4

Alexandria ALEX

Alex-ID: agm005704649 · 空间群: Immm (#71)

基础信息

化学式
Tb3(PrTm)4
Alex-ID
agm005704649
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
359.58
ų
晶胞参数 a
3.6027
Å
晶胞参数 b
5.0508
Å
晶胞参数 c
20.0020
Å
α 角
97.25
°
β 角
95.15
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3(PrTm)4
Tb
3.00 · 27.3%
Pr
4.00 · 36.4%
Tm
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
0.0222
eV/atom
校正后总能量
-50.6746
eV
原始总能量
-50.6746
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
14.3500
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_55_spg71

分解产物

Tb5Pr3 Pr TbTm5

计算时间

2023-07-02 01:54:26.582690

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: agm005704649).

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 agm005704649
data_agm005704649
_cell_length_a     3.60274
_cell_length_b     5.05081
_cell_length_c     20.00205
_cell_angle_alpha  97.24794
_cell_angle_beta   95.15314
_cell_angle_gamma  89.99949
_cell_volume       359.58168
_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 0.63582 0.63569 0.27253 1.00000
  Tb2 Tb 0.36414 0.36434 0.72746 1.00000
  Tb3 Tb 0.00002 0.00002 0.00000 1.00000
  Pr1 Pr 0.54623 0.54507 0.09210 1.00000
  Pr2 Pr 0.45379 0.45496 0.90790 1.00000
  Pr3 Pr 0.81806 0.81746 0.63499 1.00000
  Pr4 Pr 0.18187 0.18257 0.36501 1.00000
  Tm1 Tm 0.09280 0.09062 0.18395 1.00000
  Tm2 Tm 0.27177 0.27192 0.54390 1.00000
  Tm3 Tm 0.72812 0.72811 0.45610 1.00000
  Tm4 Tm 0.90722 0.90941 0.81605 1.00000
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