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Tb5Pm2Pr5

Alexandria ALEX

Alex-ID: agm005649976 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb5Pm2Pr5
Alex-ID
agm005649976
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
409.49
ų
晶胞参数 a
5.1394
Å
晶胞参数 b
8.1377
Å
晶胞参数 c
10.9373
Å
α 角
72.78
°
β 角
76.41
°
γ 角
71.59
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5Pm2Pr5
Tb
5.00 · 41.7%
Pm
2.00 · 16.7%
Pr
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0235
eV/atom
形成能
0.0186
eV/atom
校正后总能量
-56.3598
eV
原始总能量
-56.3598
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
18.0486
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Tb4PmPr3 Tb4Pm3Pr Pr

计算时间

2023-06-19 05:50:01.359541

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: agm005649976).

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 agm005649976
data_agm005649976
_cell_length_a     5.13941
_cell_length_b     8.13773
_cell_length_c     10.93725
_cell_angle_alpha  72.78023
_cell_angle_beta   76.41133
_cell_angle_gamma  71.59228
_cell_volume       409.48851
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.33285 0.33381 0.00050 1.00000
  Tb3 Tb 0.41783 0.91546 0.24888 1.00000
  Tb4 Tb 0.58217 0.08454 0.75112 1.00000
  Tb5 Tb 0.66715 0.66619 0.99950 1.00000
  Pm1 Pm 0.91701 0.41421 0.75176 1.00000
  Pm2 Pm 0.08299 0.58579 0.24824 1.00000
  Pr1 Pr 0.83515 0.83098 0.49872 1.00000
  Pr2 Pr 0.24963 0.74853 0.75221 1.00000
  Pr3 Pr 0.75037 0.25147 0.24779 1.00000
  Pr4 Pr 0.16485 0.16902 0.50128 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
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