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Na2Ce3(As2Pd)2

Alexandria ALEX

Alex-ID: agm024232014 · 空间群: P-3m1 (#164)

基础信息

化学式
Na2Ce3(As2Pd)2
Alex-ID
agm024232014
元素数
4
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
258.98
ų
晶胞参数 a
4.4272
Å
晶胞参数 b
4.4272
Å
晶胞参数 c
15.2573
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Ce3(As2Pd)2
Na
2.00 · 18.2%
Ce
3.00 · 27.3%
As
4.00 · 36.4%
Pd
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0138
eV/atom
形成能
-0.9838
eV/atom
校正后总能量
-60.2449
eV
原始总能量
-60.2449
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
15.2064
总磁矩
2.0410
μB

其他信息

原型 ID

A2B2C3D4_9_spg164

分解产物

Na3(AsPd)2 CeAsPd Na3As CeAs

计算时间

2024-12-10 01:47:56

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: agm024232014).

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 agm024232014
data_agm024232014
_cell_length_a     4.42720
_cell_length_b     4.42720
_cell_length_c     15.25727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.97940
_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 0.66667 0.33333 0.43806 1.00000
  Na2 Na 0.33333 0.66667 0.56194 1.00000
  Ce1 Ce 0.00000 0.00000 0.74620 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.25380 1.00000
  As1 As 0.66667 0.33333 0.11993 1.00000
  As2 As 0.33333 0.66667 0.88007 1.00000
  As3 As 0.66667 0.33333 0.65031 1.00000
  As4 As 0.33333 0.66667 0.34969 1.00000
  Pd1 Pd 0.66667 0.33333 0.86307 1.00000
  Pd2 Pd 0.33333 0.66667 0.13693 1.00000
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