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Nb(PdI4)2

Alexandria ALEX

Alex-ID: agm006004367 · 空间群: C2/m (#12)

基础信息

化学式
Nb(PdI4)2
Alex-ID
agm006004367
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
495.56
ų
晶胞参数 a
11.0779
Å
晶胞参数 b
7.9345
Å
晶胞参数 c
8.0793
Å
α 角
99.23
°
β 角
90.00
°
γ 角
134.27
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(PdI4)2
Nb
1.00 · 9.1%
Pd
2.00 · 18.2%
I
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1433
eV/atom
形成能
-0.1829
eV/atom
校正后总能量
-34.8687
eV
原始总能量
-34.8687
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.4304
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1363_spg12

分解产物

PdI2 NbI4

计算时间

2023-09-27 16:57:49

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: agm006004367).

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 agm006004367
data_agm006004367
_cell_length_a     11.07789
_cell_length_b     7.93449
_cell_length_c     8.07931
_cell_angle_alpha  99.22864
_cell_angle_beta   90.00000
_cell_angle_gamma  134.27352
_cell_volume       495.55967
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.88080 0.76160 0.61691 1.00000
  Pd2 Pd 0.11920 0.23840 0.38309 1.00000
  I1 I 0.97402 0.31091 0.15609 1.00000
  I2 I 0.33689 0.31091 0.15609 1.00000
  I3 I 0.02598 0.68909 0.84391 1.00000
  I4 I 0.36092 0.72185 0.50946 1.00000
  I5 I 0.66311 0.68909 0.84391 1.00000
  I6 I 0.87241 0.74483 0.27144 1.00000
  I7 I 0.12759 0.25517 0.72856 1.00000
  I8 I 0.63908 0.27815 0.49054 1.00000
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