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Pr3(TmPb3)2

Alexandria ALEX

Alex-ID: agm003348916 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Pr3(TmPb3)2
Alex-ID
agm003348916
元素数
3
位点数
11
空间群
I4/mmm (#139)
晶系
tetragonal
体积
391.25
ų
晶胞参数 a
5.8665
Å
晶胞参数 b
5.8665
Å
晶胞参数 c
12.1017
Å
α 角
104.03
°
β 角
104.03
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3(TmPb3)2
Pr
3.00 · 27.3%
Tm
2.00 · 18.2%
Pb
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.4054
eV/atom
形成能
-0.1439
eV/atom
校正后总能量
-47.1277
eV
原始总能量
-47.1277
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
6.3779
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_169_spg139

分解产物

TmPb Pr3Pb4

计算时间

2022-02-02 19:00:44.009699

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: agm003348916).

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 agm003348916
data_agm003348916
_cell_length_a     5.86646
_cell_length_b     5.86646
_cell_length_c     12.10167
_cell_angle_alpha  104.02719
_cell_angle_beta   104.02719
_cell_angle_gamma  90.00000
_cell_volume       391.25129
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.84416 0.84416 0.68833 1.00000
  Pr3 Pr 0.15584 0.15584 0.31167 1.00000
  Tm1 Tm 0.42665 0.42665 0.85330 1.00000
  Tm2 Tm 0.57335 0.57335 0.14670 1.00000
  Pb1 Pb 0.07774 0.57775 0.15549 1.00000
  Pb2 Pb 0.57774 0.07775 0.15549 1.00000
  Pb3 Pb 0.92226 0.42225 0.84451 1.00000
  Pb4 Pb 0.42226 0.92225 0.84451 1.00000
  Pb5 Pb 0.70366 0.70366 0.40732 1.00000
  Pb6 Pb 0.29634 0.29634 0.59268 1.00000
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