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CoNiP4

Alexandria ALEX

Alex-ID: agm005758981 · 空间群: C2/c (#15)

基础信息

化学式
CoNiP4
Alex-ID
agm005758981
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
161.56
ų
晶胞参数 a
4.7666
Å
晶胞参数 b
5.2902
Å
晶胞参数 c
7.3233
Å
α 角
111.02
°
β 角
108.82
°
γ 角
90.45
°

组成

元素组成(原子分数)
组成信息
化学式
CoNiP4
Co
2.00 · 16.7%
Ni
2.00 · 16.7%
P
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2007
eV/atom
形成能
-0.2762
eV/atom
校正后总能量
-72.4085
eV
原始总能量
-72.4085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0472
eV
费米能级态密度
3.3782
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1293_spg15

分解产物

Ni5P4 NiP2 CoP3

计算时间

2023-07-31 02:19:14.759363

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: agm005758981).

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 agm005758981
data_agm005758981
_cell_length_a     4.76657
_cell_length_b     5.29023
_cell_length_c     7.32325
_cell_angle_alpha  111.01613
_cell_angle_beta   108.81999
_cell_angle_gamma  90.45131
_cell_volume       161.56150
_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
  Co1 Co 0.19206 0.44206 0.38412 1.00000
  Co2 Co 0.80794 0.55794 0.61588 1.00000
  Ni1 Ni 0.43601 0.18601 0.87203 1.00000
  Ni2 Ni 0.56399 0.81399 0.12797 1.00000
  P1 P 0.13808 0.88438 0.90531 1.00000
  P2 P 0.76723 0.52093 0.90531 1.00000
  P3 P 0.89885 0.77052 0.40824 1.00000
  P4 P 0.10115 0.22948 0.59176 1.00000
  P5 P 0.49061 0.86228 0.59176 1.00000
  P6 P 0.23277 0.47907 0.09469 1.00000
  P7 P 0.50939 0.13772 0.40824 1.00000
  P8 P 0.86192 0.11562 0.09469 1.00000
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