CaNiP2O7

Alexandria ALEX

Alex-ID: agm005276137 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaNiP2O7

Alex-ID

agm005276137

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

266.23

Å³

晶胞参数 a

6.3513

晶胞参数 b

6.5478

晶胞参数 c

6.9474

α 角

96.51

β 角

89.91

γ 角

111.82

组成

元素组成（原子分数）

组成信息

化学式

CaNiP2O7

2.00 · 9.1%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0169

eV/atom

形成能

-2.6570

eV/atom

校正后总能量

-165.0798

原始总能量

-150.9197

电子结构

间接带隙

3.4516

直接带隙

3.4823

费米能级态密度

0.0000

总磁矩

3.9390

μB

其他信息

原型 ID

ABC2D7_44_spg2

分解产物

CaNiP2O7

计算时间

2023-05-09 05:37:18.951857

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: agm005276137).

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 agm005276137
data_agm005276137
_cell_length_a     6.35127
_cell_length_b     6.54780
_cell_length_c     6.94744
_cell_angle_alpha  96.50657
_cell_angle_beta   89.91284
_cell_angle_gamma  111.82443
_cell_volume       266.22817
_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
  Ca1 Ca 0.70600 0.73345 0.38239 1.00000
  Ca2 Ca 0.29400 0.26655 0.61761 1.00000
  Ni1 Ni 0.24779 0.87401 0.19427 1.00000
  Ni2 Ni 0.75221 0.12599 0.80573 1.00000
  P1 P 0.83845 0.65805 0.87976 1.00000
  P2 P 0.16155 0.34195 0.12024 1.00000
  P3 P 0.75157 0.22037 0.36955 1.00000
  P4 P 0.24843 0.77963 0.63045 1.00000
  O1 O 0.91884 0.75178 0.09210 1.00000
  O2 O 0.08116 0.24822 0.90790 1.00000
  O3 O 0.75909 0.80868 0.77214 1.00000
  O4 O 0.24091 0.19132 0.22786 1.00000
  O5 O 0.67691 0.41493 0.85808 1.00000
  O6 O 0.32309 0.58507 0.14192 1.00000
  O7 O 0.35669 0.61931 0.55108 1.00000
  O8 O 0.64331 0.38069 0.44892 1.00000
  O9 O 0.87581 0.15238 0.52821 1.00000
  O10 O 0.12419 0.84762 0.47179 1.00000
  O11 O 0.93214 0.34973 0.22360 1.00000
  O12 O 0.06786 0.65027 0.77640 1.00000
  O13 O 0.41329 0.99566 0.74487 1.00000
  O14 O 0.58671 0.00434 0.25513 1.00000

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