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Na4CoP2

Alexandria ALEX

Alex-ID: agm002225554 · 空间群: R-3m (#166)

基础信息

化学式
Na4CoP2
Alex-ID
agm002225554
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
171.03
ų
晶胞参数 a
4.9518
Å
晶胞参数 b
4.9512
Å
晶胞参数 c
8.5745
Å
α 角
73.09
°
β 角
73.09
°
γ 角
59.72
°

组成

元素组成(原子分数)
组成信息
化学式
Na4CoP2
P
2.00 · 28.6%
Co
1.00 · 14.3%
Na
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2294
eV/atom
形成能
-0.1706
eV/atom
校正后总能量
-24.4140
eV
原始总能量
-24.4140
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
6.6164
总磁矩
2.2208
μB

其他信息

原型 ID

AB2C4_152_spg166

分解产物

Na3(CoP)4 Na2Co12P7 Na3P

计算时间

2018-12-01 05:27:30

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: agm002225554).

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 agm002225554
data_agm002225554
_cell_length_a     4.95179
_cell_length_b     4.95120
_cell_length_c     8.57453
_cell_angle_alpha  73.08912
_cell_angle_beta   73.08803
_cell_angle_gamma  59.72327
_cell_volume       171.03199
_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
  P1 P 0.08783 0.08785 0.73602 1.00000
  P2 P 0.91217 0.91215 0.26398 1.00000
  Co1 Co 0.00000 0.00000 1.00000 1.00000
  Na1 Na 0.79118 0.79120 0.62721 1.00000
  Na2 Na 0.62155 0.62158 0.13816 1.00000
  Na3 Na 0.20882 0.20880 0.37279 1.00000
  Na4 Na 0.37845 0.37842 0.86184 1.00000
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