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Na2SbAs2Pd5

Alexandria ALEX

Alex-ID: agm005143012 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Na2SbAs2Pd5
Alex-ID
agm005143012
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
373.99
ų
晶胞参数 a
3.2673
Å
晶胞参数 b
10.6988
Å
晶胞参数 c
10.6988
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
Na2SbAs2Pd5
Na
4.00 · 20.0%
Sb
2.00 · 10.0%
As
4.00 · 20.0%
Pd
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0639
eV/atom
形成能
-0.4036
eV/atom
校正后总能量
-92.1201
eV
原始总能量
-92.1201
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
10.0319
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Na2As7Pd12 Na6Sb7Pd16 Na3(AsPd)2 Sb8Pd11

计算时间

2022-07-15 00:54:07.270317

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: agm005143012).

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 agm005143012
data_agm005143012
_cell_length_a     3.26734
_cell_length_b     10.69875
_cell_length_c     10.69875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.98995
_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 0.00000 0.67381 0.17381 1.00000
  Na2 Na 0.00000 0.32619 0.82619 1.00000
  Na3 Na 0.00000 0.17381 0.32619 1.00000
  Na4 Na 0.00000 0.82619 0.67381 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.12905 0.62905 1.00000
  As2 As 0.00000 0.87095 0.37095 1.00000
  As3 As 0.00000 0.62905 0.87095 1.00000
  As4 As 0.00000 0.37095 0.12905 1.00000
  Pd1 Pd 0.50000 0.19973 0.05960 1.00000
  Pd2 Pd 0.50000 0.80027 0.94040 1.00000
  Pd3 Pd 0.50000 0.05960 0.80027 1.00000
  Pd4 Pd 0.50000 0.69973 0.44040 1.00000
  Pd5 Pd 0.50000 0.94040 0.19973 1.00000
  Pd6 Pd 0.50000 0.30027 0.55960 1.00000
  Pd7 Pd 0.50000 0.55960 0.69973 1.00000
  Pd8 Pd 0.50000 0.44040 0.30027 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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