导航

HEAS Data Platform · 材料科学计算数据库

Cs2CoNiP2

Alexandria ALEX

Alex-ID: agm044855059 · 空间群: Ibam (#72)

基础信息

化学式
Cs2CoNiP2
Alex-ID
agm044855059
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
367.14
ų
晶胞参数 a
12.5682
Å
晶胞参数 b
12.5682
Å
晶胞参数 c
12.5682
Å
α 角
154.71
°
β 角
154.32
°
γ 角
36.36
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2CoNiP2
Cs
4.00 · 33.3%
Co
2.00 · 16.7%
Ni
2.00 · 16.7%
P
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-0.4383
eV/atom
校正后总能量
-56.1404
eV
原始总能量
-56.1404
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
8.4330
总磁矩
0.6672
μB

其他信息

原型 ID

ABC2D2_33_spg72

分解产物

Cs(CoP)2 Cs(NiP)2 Cs

计算时间

2024-11-16 22:14:12.070313

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: agm044855059).

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 agm044855059
data_agm044855059
_cell_length_a     12.56817
_cell_length_b     12.56817
_cell_length_c     12.56817
_cell_angle_alpha  154.70612
_cell_angle_beta   154.31660
_cell_angle_gamma  36.35778
_cell_volume       367.13696
_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
  Cs1 Cs 0.38268 0.13518 0.24750 1.00000
  Cs2 Cs 0.61732 0.86482 0.75250 1.00000
  Cs3 Cs 0.11232 0.36482 0.74750 1.00000
  Cs4 Cs 0.88768 0.63518 0.25250 1.00000
  Co1 Co 0.50000 0.75000 0.25000 1.00000
  Co2 Co 0.50000 0.25000 0.75000 1.00000
  Ni1 Ni 0.00000 0.75000 0.75000 1.00000
  Ni2 Ni 0.00000 0.25000 0.25000 1.00000
  P1 P 0.78849 0.04505 0.74344 1.00000
  P2 P 0.30161 0.54505 0.75656 1.00000
  P3 P 0.69839 0.45495 0.24344 1.00000
  P4 P 0.21151 0.95495 0.25656 1.00000
获取直接链接