导航

HEAS Data Platform · 材料科学计算数据库

NaPdI

Alexandria ALEX

Alex-ID: agm003114580 · 空间群: Pnma (#62)

基础信息

化学式
NaPdI
Alex-ID
agm003114580
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
347.34
ų
晶胞参数 a
9.6402
Å
晶胞参数 b
4.6244
Å
晶胞参数 c
7.7914
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaPdI
I
4.00 · 33.3%
Na
4.00 · 33.3%
Pd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4064
eV/atom
形成能
-0.4328
eV/atom
校正后总能量
-37.4419
eV
原始总能量
-37.4419
eV

电子结构

间接带隙
0.0204
eV
直接带隙
0.0414
eV
费米能级态密度
0.0760
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_251_spg62

分解产物

Pd NaI

计算时间

2015-08-22 15:34:42

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: agm003114580).

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 agm003114580
data_agm003114580
_cell_length_a     9.64020
_cell_length_b     4.62440
_cell_length_c     7.79137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.34041
_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
  I1 I 0.81592 0.25000 0.70574 1.00000
  I2 I 0.68408 0.75000 0.20574 1.00000
  I3 I 0.18408 0.75000 0.29426 1.00000
  I4 I 0.31592 0.25000 0.79426 1.00000
  Na1 Na 0.92923 0.25000 0.30087 1.00000
  Na2 Na 0.57077 0.75000 0.80087 1.00000
  Na3 Na 0.07077 0.75000 0.69913 1.00000
  Na4 Na 0.42923 0.25000 0.19913 1.00000
  Pd1 Pd 0.21238 0.25000 0.47092 1.00000
  Pd2 Pd 0.28762 0.75000 0.97092 1.00000
  Pd3 Pd 0.78762 0.75000 0.52908 1.00000
  Pd4 Pd 0.71238 0.25000 0.02908 1.00000
获取直接链接