NaNpP2Pd5

Alexandria ALEX

Alex-ID: agm058317212 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

NaNpP2Pd5

Alex-ID

agm058317212

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

153.83

Å³

晶胞参数 a

4.1849

晶胞参数 b

4.1849

晶胞参数 c

8.7837

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

NaNpP2Pd5

1.00 · 11.1%

2.00 · 22.2%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.0699

eV/atom

形成能

-0.4991

eV/atom

校正后总能量

-55.5357

原始总能量

-55.5357

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.1075

总磁矩

3.7069

μB

其他信息

原型 ID

ABC2D5_28_spg123

分解产物

NaPPd3 Na3(P3Pd10)2 Np3(PPd)4 NpPd3

计算时间

2024-09-14 02:52:08.906014

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: agm058317212).

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 agm058317212
data_agm058317212
_cell_length_a     4.18487
_cell_length_b     4.18487
_cell_length_c     8.78366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.82968
_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 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.12296 1.00000
  P2 P 0.50000 0.50000 0.87704 1.00000
  Pd1 Pd 0.00000 0.50000 0.26176 1.00000
  Pd2 Pd 0.50000 0.00000 0.26176 1.00000
  Pd3 Pd 0.00000 0.50000 0.73824 1.00000
  Pd4 Pd 0.50000 0.00000 0.73824 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000

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