Pa2P2PdN6

Alexandria ALEX

Alex-ID: agm004576366 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Pa2P2PdN6

Alex-ID

agm004576366

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

163.04

Å³

晶胞参数 a

6.2768

晶胞参数 b

6.2203

晶胞参数 c

6.5060

α 角

111.39

β 角

90.95

γ 角

47.12

组成

元素组成（原子分数）

组成信息

化学式

Pa2P2PdN6

2.00 · 18.2%

1.00 · 9.1%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2440

eV/atom

形成能

-1.0016

eV/atom

校正后总能量

-93.7426

原始总能量

-93.7426

电子结构

间接带隙

0.6382

直接带隙

0.8206

费米能级态密度

-0.0975

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_396_spg2

分解产物

P3Pd7 PPd3 P3N5 Pa2PN5

计算时间

2022-06-24 09:10:27.265231

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: agm004576366).

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

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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 agm004576366
data_agm004576366
_cell_length_a     6.27678
_cell_length_b     6.22033
_cell_length_c     6.50601
_cell_angle_alpha  111.38584
_cell_angle_beta   90.94595
_cell_angle_gamma  47.12211
_cell_volume       163.03884
_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
  Pa1 Pa 0.88775 0.28709 0.81400 1.00000
  Pa2 Pa 0.11225 0.71291 0.18600 1.00000
  P1 P 0.27711 0.53314 0.67361 1.00000
  P2 P 0.72289 0.46686 0.32639 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  N1 N 0.36150 0.68914 0.88219 1.00000
  N2 N 0.89047 0.53329 0.19751 1.00000
  N3 N 0.08344 0.78107 0.56123 1.00000
  N4 N 0.10953 0.46671 0.80249 1.00000
  N5 N 0.91656 0.21893 0.43877 1.00000
  N6 N 0.63850 0.31086 0.11781 1.00000

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