Na4Ni3PdO8

Alexandria ALEX

Alex-ID: agm043285403 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na4Ni3PdO8

Alex-ID

agm043285403

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

170.71

Å³

晶胞参数 a

5.2691

晶胞参数 b

5.5837

晶胞参数 c

6.1185

α 角

105.91

β 角

90.00

γ 角

99.20

组成

元素组成（原子分数）

组成信息

化学式

Na4Ni3PdO8

4.00 · 25.0%

3.00 · 18.8%

1.00 · 6.3%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0024

eV/atom

形成能

-1.2641

eV/atom

校正后总能量

-87.7119

原始总能量

-75.6016

电子结构

间接带隙

0.0000

直接带隙

0.0171

费米能级态密度

6.1187

总磁矩

3.9998

μB

其他信息

原型 ID

AB3C4D8_36_spg2

分解产物

Na4Ni3PdO8

计算时间

2024-12-11 18:37:30

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: agm043285403).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm043285403
data_agm043285403
_cell_length_a     5.26915
_cell_length_b     5.58371
_cell_length_c     6.11854
_cell_angle_alpha  105.91206
_cell_angle_beta   90.00179
_cell_angle_gamma  99.20072
_cell_volume       170.70868
_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 0.24754 0.49407 0.12285 1.00000
  Na2 Na 0.75246 0.50593 0.87715 1.00000
  Na3 Na 0.24915 0.49948 0.62580 1.00000
  Na4 Na 0.75085 0.50052 0.37420 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00003 0.00007 0.75211 1.00000
  Ni3 Ni 0.99997 0.99993 0.24789 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  O1 O 0.15172 0.80999 0.95298 1.00000
  O2 O 0.84828 0.19001 0.04702 1.00000
  O3 O 0.62618 0.79588 0.69552 1.00000
  O4 O 0.37513 0.20483 0.79813 1.00000
  O5 O 0.13613 0.80031 0.44990 1.00000
  O6 O 0.86387 0.19969 0.55010 1.00000
  O7 O 0.62487 0.79517 0.20187 1.00000
  O8 O 0.37382 0.20412 0.30448 1.00000

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