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Na2Tm2Pb3

Alexandria ALEX

Alex-ID: agm005558905 · 空间群: C2/m (#12)

基础信息

化学式
Na2Tm2Pb3
Alex-ID
agm005558905
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
216.10
ų
晶胞参数 a
4.9079
Å
晶胞参数 b
5.4036
Å
晶胞参数 c
9.5129
Å
α 角
87.99
°
β 角
104.98
°
γ 角
117.02
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Tm2Pb3
Na
2.00 · 28.6%
Tm
2.00 · 28.6%
Pb
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0963
eV/atom
形成能
-0.2338
eV/atom
校正后总能量
-24.3429
eV
原始总能量
-24.3429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0289
eV
费米能级态密度
2.5731
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_243_spg12

分解产物

Na5Pb2 Tm5Pb4 NaPb

计算时间

2023-06-09 10:36:24.440993

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: agm005558905).

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 agm005558905
data_agm005558905
_cell_length_a     4.90791
_cell_length_b     5.40355
_cell_length_c     9.51293
_cell_angle_alpha  87.99074
_cell_angle_beta   104.98025
_cell_angle_gamma  117.02423
_cell_volume       216.10345
_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
  Na1 Na 0.28231 0.16999 0.39560 1.00000
  Na2 Na 0.71769 0.83001 0.60440 1.00000
  Tm1 Tm 0.76916 0.40866 0.13070 1.00000
  Tm2 Tm 0.23084 0.59134 0.86930 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.48012 0.20123 0.75717 1.00000
  Pb3 Pb 0.51988 0.79877 0.24283 1.00000
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