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Na5Mg2Zn(PdO5)2

Alexandria ALEX

Alex-ID: agm010773583 · 空间群: P1 (#1)

基础信息

化学式
Na5Mg2Zn(PdO5)2
Alex-ID
agm010773583
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
223.87
ų
晶胞参数 a
5.3653
Å
晶胞参数 b
6.4588
Å
晶胞参数 c
7.1694
Å
α 角
105.99
°
β 角
97.08
°
γ 角
106.22
°

组成

元素组成(原子分数)
组成信息
化学式
Na5Mg2Zn(PdO5)2
Na
5.00 · 25.0%
Mg
2.00 · 10.0%
Zn
1.00 · 5.0%
Pd
2.00 · 10.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-1.7869
eV/atom
校正后总能量
-106.7676
eV
原始总能量
-99.7447
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
11.7201
总磁矩
1.0380
μB

其他信息

原型 ID

AB2C2D5E10_2_spg1

分解产物

Na2Zn2O3 Na3O4 Na2PdO3 ZnO MgO

计算时间

2025-01-18 15:49:46

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: agm010773583).

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 agm010773583
data_agm010773583
_cell_length_a     5.36534
_cell_length_b     6.45881
_cell_length_c     7.16936
_cell_angle_alpha  105.99173
_cell_angle_beta   97.08033
_cell_angle_gamma  106.21640
_cell_volume       223.86964
_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 0.20118 0.89991 0.39826 1.00000
  Na2 Na 0.00095 0.50016 0.99775 1.00000
  Na3 Na 0.79863 0.10000 0.60296 1.00000
  Na4 Na 0.60422 0.70178 0.20098 1.00000
  Na5 Na 0.39380 0.29824 0.80047 1.00000
  Mg1 Mg 0.20119 0.40237 0.40230 1.00000
  Mg2 Mg 0.39934 0.79894 0.79932 1.00000
  Zn1 Zn 0.99944 0.99897 0.99829 1.00000
  Pd1 Pd 0.59963 0.19876 0.19924 1.00000
  Pd2 Pd 0.80048 0.60074 0.60055 1.00000
  O1 O 0.51254 0.27856 0.48127 1.00000
  O2 O 0.31860 0.88406 0.09002 1.00000
  O3 O 0.09742 0.47707 0.68254 1.00000
  O4 O 0.89655 0.07934 0.28020 1.00000
  O5 O 0.70901 0.67018 0.87334 1.00000
  O6 O 0.88765 0.52151 0.31896 1.00000
  O7 O 0.68783 0.13087 0.92645 1.00000
  O8 O 0.50324 0.72330 0.51865 1.00000
  O9 O 0.30375 0.32065 0.11910 1.00000
  O10 O 0.08456 0.91458 0.70937 1.00000
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