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Na3(CePb2)2

Alexandria ALEX

Alex-ID: agm005667751 · 空间群: P-3m1 (#164)

基础信息

化学式
Na3(CePb2)2
Alex-ID
agm005667751
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
268.24
ų
晶胞参数 a
5.3423
Å
晶胞参数 b
5.3394
Å
晶胞参数 c
10.8607
Å
α 角
90.13
°
β 角
90.01
°
γ 角
59.98
°

组成

元素组成(原子分数)
组成信息
化学式
Na3(CePb2)2
Na
3.00 · 33.3%
Ce
2.00 · 22.2%
Pb
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0903
eV/atom
形成能
-0.1968
eV/atom
校正后总能量
-32.4298
eV
原始总能量
-32.4298
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
14.7500
总磁矩
1.9623
μB

其他信息

原型 ID

A2B3C4_138_spg12

分解产物

CePb2 Na15Pb4 Ce5Pb4

计算时间

2023-06-27 11:16:14.795397

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: agm005667751).

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 agm005667751
data_agm005667751
_cell_length_a     5.34230
_cell_length_b     5.33942
_cell_length_c     10.86068
_cell_angle_alpha  90.13174
_cell_angle_beta   90.00661
_cell_angle_gamma  59.97889
_cell_volume       268.23538
_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 0.33267 0.33475 0.43557 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.66733 0.66525 0.56443 1.00000
  Ce1 Ce 0.33386 0.33219 0.79278 1.00000
  Ce2 Ce 0.66614 0.66781 0.20722 1.00000
  Pb1 Pb 0.66691 0.66615 0.89597 1.00000
  Pb2 Pb 0.99905 0.00204 0.33707 1.00000
  Pb3 Pb 0.00095 0.99796 0.66293 1.00000
  Pb4 Pb 0.33309 0.33385 0.10403 1.00000
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