导航

HEAS Data Platform · 材料科学计算数据库

Pa2Ni2P3

Alexandria ALEX

Alex-ID: agm003308331 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pa2Ni2P3
Alex-ID
agm003308331
元素数
3
位点数
14
空间群
P2_1/c (#14)
晶系
monoclinic
体积
243.50
ų
晶胞参数 a
7.5894
Å
晶胞参数 b
6.0959
Å
晶胞参数 c
6.4313
Å
α 角
90.00
°
β 角
54.92
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pa2Ni2P3
Pa
4.00 · 28.6%
Ni
4.00 · 28.6%
P
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1927
eV/atom
形成能
-0.8773
eV/atom
校正后总能量
-105.8713
eV
原始总能量
-105.8713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0090
eV
费米能级态密度
10.0045
总磁矩
1.3118
μB

其他信息

原型 ID

A2B2C3_310_spg14

分解产物

Pa3Ni6P5 Pa2NiP3 PaNiP

计算时间

2022-02-03 21:43:21.426485

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: agm003308331).

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 agm003308331
data_agm003308331
_cell_length_a     7.58939
_cell_length_b     6.09590
_cell_length_c     6.43125
_cell_angle_alpha  90.00000
_cell_angle_beta   54.92226
_cell_angle_gamma  90.00000
_cell_volume       243.49603
_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 0.90518 0.67435 0.79769 1.00000
  Pa2 Pa 0.40518 0.82565 0.79769 1.00000
  Pa3 Pa 0.59482 0.17435 0.20231 1.00000
  Pa4 Pa 0.09482 0.32565 0.20231 1.00000
  Ni1 Ni 0.55751 0.31669 0.65622 1.00000
  Ni2 Ni 0.94249 0.81669 0.34378 1.00000
  Ni3 Ni 0.05751 0.18331 0.65622 1.00000
  Ni4 Ni 0.44249 0.68331 0.34378 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.00000 1.00000
  P3 P 0.76595 0.07061 0.66900 1.00000
  P4 P 0.73405 0.57061 0.33100 1.00000
  P5 P 0.26595 0.42939 0.66900 1.00000
  P6 P 0.23405 0.92939 0.33100 1.00000
获取直接链接