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CrCoNi(P2O7)2

Alexandria ALEX

Alex-ID: agm011024079 · 空间群: P1 (#1)

基础信息

化学式
CrCoNi(P2O7)2
Alex-ID
agm011024079
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
266.33
ų
晶胞参数 a
4.9144
Å
晶胞参数 b
6.9736
Å
晶胞参数 c
8.2016
Å
α 角
90.24
°
β 角
90.95
°
γ 角
108.61
°

组成

元素组成(原子分数)
组成信息
化学式
CrCoNi(P2O7)2
Cr
1.00 · 4.8%
Co
1.00 · 4.8%
Ni
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-2.3150
eV/atom
校正后总能量
-162.2009
eV
原始总能量
-146.3178
eV

电子结构

间接带隙
1.0599
eV
直接带隙
1.0779
eV
费米能级态密度
-0.0419
总磁矩
8.9578
μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

CoPO4 Cr(PO3)3 Ni2P2O7 CrPO4

计算时间

2024-04-23 04:49:18.121371

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: agm011024079).

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 agm011024079
data_agm011024079
_cell_length_a     4.91442
_cell_length_b     6.97357
_cell_length_c     8.20158
_cell_angle_alpha  90.23935
_cell_angle_beta   90.94869
_cell_angle_gamma  108.60997
_cell_volume       266.33019
_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
  Cr1 Cr 0.80629 0.27556 0.49127 1.00000
  Co1 Co 0.22969 0.73540 0.01825 1.00000
  Ni1 Ni 0.20057 0.69196 0.63493 1.00000
  P1 P 0.63427 0.48997 0.82176 1.00000
  P2 P 0.80868 0.92179 0.21701 1.00000
  P3 P 0.25995 0.09737 0.71339 1.00000
  P4 P 0.41761 0.52536 0.31284 1.00000
  O1 O 0.01689 0.17323 0.66227 1.00000
  O2 O 0.89254 0.11626 0.31559 1.00000
  O3 O 0.84126 0.54785 0.96355 1.00000
  O4 O 0.78825 0.49983 0.65421 1.00000
  O5 O 0.57546 0.37418 0.33441 1.00000
  O6 O 0.44751 0.06567 0.57245 1.00000
  O7 O 0.45718 0.25440 0.84522 1.00000
  O8 O 0.63566 0.75103 0.34770 1.00000
  O9 O 0.61849 0.91259 0.06626 1.00000
  O10 O 0.41995 0.61007 0.81067 1.00000
  O11 O 0.28574 0.51613 0.14279 1.00000
  O12 O 0.18700 0.51067 0.44692 1.00000
  O13 O 0.15806 0.89229 0.80287 1.00000
  O14 O 0.08278 0.87187 0.17575 1.00000
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