Ni5(PdI4)3

Alexandria ALEX

Alex-ID: agm001820522 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Ni5(PdI4)3

Alex-ID

agm001820522

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

2,419.84

Å³

晶胞参数 a

14.6488

晶胞参数 b

14.6488

晶胞参数 c

14.6488

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Ni5(PdI4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.2574

eV/atom

形成能

0.1192

eV/atom

校正后总能量

-242.8652

原始总能量

-242.8652

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

93.6033

总磁矩

12.5039

μB

其他信息

原型 ID

A3B5C12_44_spg230

分解产物

PdI2 Ni NiI2

计算时间

2021-07-24 23:34:40.036509

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: agm001820522).

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 agm001820522
data_agm001820522
_cell_length_a     14.64883
_cell_length_b     14.64883
_cell_length_c     14.64883
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2419.84240
_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
  Pd1 Pd 0.75000 0.37500 0.12500 1.00000
  Pd2 Pd 0.87500 0.75000 0.12500 1.00000
  Pd3 Pd 0.37500 0.75000 0.62500 1.00000
  Pd4 Pd 0.25000 0.12500 0.37500 1.00000
  Pd5 Pd 0.87500 0.12500 0.25000 1.00000
  Pd6 Pd 0.37500 0.62500 0.25000 1.00000
  Pd7 Pd 0.62500 0.37500 0.75000 1.00000
  Pd8 Pd 0.12500 0.87500 0.75000 1.00000
  Pd9 Pd 0.75000 0.87500 0.62500 1.00000
  Pd10 Pd 0.62500 0.25000 0.37500 1.00000
  Pd11 Pd 0.12500 0.25000 0.87500 1.00000
  Pd12 Pd 0.25000 0.62500 0.87500 1.00000
  Ni1 Ni 0.12500 0.37500 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.37500 0.25000 0.12500 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.12500 0.75000 0.37500 1.00000
  Ni8 Ni 0.75000 0.12500 0.87500 1.00000
  Ni9 Ni 0.75000 0.62500 0.37500 1.00000
  Ni10 Ni 0.37500 0.12500 0.75000 1.00000
  Ni11 Ni 0.62500 0.87500 0.25000 1.00000
  Ni12 Ni 0.50000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  Ni15 Ni 0.25000 0.37500 0.62500 1.00000
  Ni16 Ni 0.25000 0.87500 0.12500 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.87500 0.25000 0.62500 1.00000
  Ni19 Ni 0.62500 0.75000 0.87500 1.00000
  Ni20 Ni 0.87500 0.62500 0.75000 1.00000
  I1 I 0.67760 0.14472 0.01268 1.00000
  I2 I 0.33508 0.51268 0.36796 1.00000
  I3 I 0.98732 0.35528 0.32240 1.00000
  I4 I 0.51268 0.17760 0.14472 1.00000
  I5 I 0.53288 0.67760 0.66492 1.00000
  I6 I 0.98732 0.63204 0.16492 1.00000
  I7 I 0.33508 0.82240 0.46712 1.00000
  I8 I 0.13204 0.96712 0.14472 1.00000
  I9 I 0.63204 0.98732 0.66492 1.00000
  I10 I 0.67760 0.53288 0.16492 1.00000
  I11 I 0.82240 0.48732 0.35528 1.00000
  I12 I 0.83508 0.86796 0.01268 1.00000
  I13 I 0.14472 0.67760 0.51268 1.00000
  I14 I 0.35528 0.36796 0.03288 1.00000
  I15 I 0.03288 0.86796 0.35528 1.00000
  I16 I 0.46712 0.14472 0.63204 1.00000
  I17 I 0.03288 0.16492 0.17760 1.00000
  I18 I 0.48732 0.66492 0.13204 1.00000
  I19 I 0.83508 0.96712 0.32240 1.00000
  I20 I 0.14472 0.46712 0.13204 1.00000
  I21 I 0.35528 0.98732 0.82240 1.00000
  I22 I 0.63204 0.64472 0.46712 1.00000
  I23 I 0.86796 0.83508 0.51268 1.00000
  I24 I 0.82240 0.33508 0.96712 1.00000
  I25 I 0.36796 0.35528 0.53288 1.00000
  I26 I 0.13204 0.16492 0.48732 1.00000
  I27 I 0.17760 0.66492 0.03288 1.00000
  I28 I 0.16492 0.03288 0.67760 1.00000
  I29 I 0.64472 0.01268 0.17760 1.00000
  I30 I 0.85528 0.53288 0.86796 1.00000
  I31 I 0.51268 0.33508 0.86796 1.00000
  I32 I 0.53288 0.85528 0.36796 1.00000
  I33 I 0.96712 0.83508 0.82240 1.00000
  I34 I 0.96712 0.13204 0.64472 1.00000
  I35 I 0.85528 0.32240 0.48732 1.00000
  I36 I 0.16492 0.13204 0.98732 1.00000
  I37 I 0.64472 0.63204 0.96712 1.00000
  I38 I 0.36796 0.01268 0.33508 1.00000
  I39 I 0.32240 0.46712 0.83508 1.00000
  I40 I 0.17760 0.51268 0.64472 1.00000
  I41 I 0.86796 0.03288 0.85528 1.00000
  I42 I 0.66492 0.17760 0.53288 1.00000
  I43 I 0.48732 0.82240 0.85528 1.00000
  I44 I 0.01268 0.36796 0.83508 1.00000
  I45 I 0.46712 0.32240 0.33508 1.00000
  I46 I 0.01268 0.64472 0.67760 1.00000
  I47 I 0.66492 0.48732 0.63204 1.00000
  I48 I 0.32240 0.85528 0.98732 1.00000

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