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Tm2(ThPb)3

Alexandria ALEX

Alex-ID: agm003331815 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Tm2(ThPb)3
Alex-ID
agm003331815
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
497.19
ų
晶胞参数 a
4.6056
Å
晶胞参数 b
7.0596
Å
晶胞参数 c
16.1765
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.04
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2(ThPb)3
Tm
4.00 · 25.0%
Th
6.00 · 37.5%
Pb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.1445
eV/atom
形成能
-0.2349
eV/atom
校正后总能量
-88.4288
eV
原始总能量
-88.4288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0427
eV
费米能级态密度
17.1391
总磁矩
0.0003
μB

其他信息

原型 ID

A2B3C3_127_spg63

分解产物

Tm5Pb3 Th5Pb4 Th

计算时间

2022-01-23 02:17:09.229112

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: agm003331815).

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 agm003331815
data_agm003331815
_cell_length_a     4.60563
_cell_length_b     7.05955
_cell_length_c     16.17654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.03818
_cell_volume       497.18951
_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
  Tm1 Tm 0.77232 0.54464 0.89984 1.00000
  Tm2 Tm 0.22768 0.45536 0.39984 1.00000
  Tm3 Tm 0.77232 0.54464 0.60016 1.00000
  Tm4 Tm 0.22768 0.45536 0.10016 1.00000
  Th1 Th 0.95165 0.90330 0.38109 1.00000
  Th2 Th 0.04835 0.09670 0.88109 1.00000
  Th3 Th 0.95165 0.90330 0.11891 1.00000
  Th4 Th 0.04835 0.09670 0.61891 1.00000
  Th5 Th 0.63563 0.27126 0.25000 1.00000
  Th6 Th 0.36437 0.72874 0.75000 1.00000
  Pb1 Pb 0.60714 0.21427 0.46603 1.00000
  Pb2 Pb 0.39286 0.78573 0.96603 1.00000
  Pb3 Pb 0.60714 0.21427 0.03397 1.00000
  Pb4 Pb 0.39286 0.78573 0.53397 1.00000
  Pb5 Pb 0.36968 0.73937 0.25000 1.00000
  Pb6 Pb 0.63032 0.26063 0.75000 1.00000
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