Na2CoP2O7

Alexandria ALEX

Alex-ID: agm005255448 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2CoP2O7

Alex-ID

agm005255448

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

389.44

Å³

晶胞参数 a

6.6193

晶胞参数 b

7.1286

晶胞参数 c

9.6528

α 角

92.47

β 角

105.95

γ 角

115.22

组成

元素组成（原子分数）

组成信息

化学式

Na2CoP2O7

4.00 · 16.7%

2.00 · 8.3%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.6015

eV/atom

形成能

-1.8768

eV/atom

校正后总能量

-155.6203

原始总能量

-142.0402

电子结构

间接带隙

0.6717

直接带隙

0.6908

费米能级态密度

-0.2727

总磁矩

7.9829

μB

其他信息

原型 ID

AB2C2D7_277_spg2

分解产物

NaCoPO4 NaPO3

计算时间

2023-05-10 11:43:13.507730

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: agm005255448).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005255448
data_agm005255448
_cell_length_a     6.61929
_cell_length_b     7.12860
_cell_length_c     9.65280
_cell_angle_alpha  92.47325
_cell_angle_beta   105.94738
_cell_angle_gamma  115.21549
_cell_volume       389.44181
_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
  Na1 Na 0.77165 0.61681 0.55656 1.00000
  Na2 Na 0.22835 0.38319 0.44344 1.00000
  Na3 Na 0.02288 0.99004 0.83327 1.00000
  Na4 Na 0.97712 0.00996 0.16673 1.00000
  Co1 Co 0.58956 0.08964 0.65925 1.00000
  Co2 Co 0.41044 0.91036 0.34075 1.00000
  P1 P 0.99261 0.49915 0.11427 1.00000
  P2 P 0.00739 0.50085 0.88573 1.00000
  P3 P 0.53976 0.23467 0.16474 1.00000
  P4 P 0.46024 0.76533 0.83526 1.00000
  O1 O 0.49960 0.26299 0.53741 1.00000
  O2 O 0.50040 0.73701 0.46259 1.00000
  O3 O 0.70278 0.91237 0.58297 1.00000
  O4 O 0.29722 0.08763 0.41703 1.00000
  O5 O 0.29263 0.11900 0.05923 1.00000
  O6 O 0.70737 0.88100 0.94077 1.00000
  O7 O 0.92555 0.27742 0.80834 1.00000
  O8 O 0.07445 0.72258 0.19166 1.00000
  O9 O 0.89380 0.62360 0.80318 1.00000
  O10 O 0.10620 0.37640 0.19682 1.00000
  O11 O 0.29342 0.62873 0.93046 1.00000
  O12 O 0.70658 0.37127 0.06954 1.00000
  O13 O 0.35079 0.89887 0.75219 1.00000
  O14 O 0.64921 0.10113 0.24781 1.00000

获取直接链接