CaNi2(PO5)2

Alexandria ALEX

Alex-ID: agm005223769 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

CaNi2(PO5)2

Alex-ID

agm005223769

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

341.02

Å³

晶胞参数 a

9.8895

晶胞参数 b

8.3195

晶胞参数 c

7.3175

α 角

78.17

β 角

55.42

γ 角

46.40

组成

元素组成（原子分数）

组成信息

化学式

CaNi2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0498

eV/atom

形成能

-2.1074

eV/atom

校正后总能量

-211.1642

原始总能量

-188.4624

电子结构

间接带隙

0.0000

直接带隙

0.0048

费米能级态密度

10.9922

总磁矩

7.9313

μB

其他信息

原型 ID

AB2C2D10_100_spg70

分解产物

Ni3(PO4)2 Ca19Ni2(PO4)14 CaO10 Ca2P2O7

计算时间

2023-05-14 05:40:46.291978

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: agm005223769).

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 agm005223769
data_agm005223769
_cell_length_a     9.88954
_cell_length_b     8.31946
_cell_length_c     7.31751
_cell_angle_alpha  78.17217
_cell_angle_beta   55.42431
_cell_angle_gamma  46.40351
_cell_volume       341.02236
_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 0.75000 0.75000 0.75000 1.00000
  Ca2 Ca 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.12500 0.62500 0.12500 1.00000
  Ni2 Ni 0.12500 0.12500 0.62500 1.00000
  Ni3 Ni 0.62500 0.12500 0.12500 1.00000
  Ni4 Ni 0.12500 0.12500 0.12500 1.00000
  P1 P 0.70618 0.70618 0.29382 1.00000
  P2 P 0.54382 0.54382 0.95618 1.00000
  P3 P 0.29382 0.29382 0.70618 1.00000
  P4 P 0.95618 0.95618 0.54382 1.00000
  O1 O 0.19881 0.51462 0.82977 1.00000
  O2 O 0.04305 0.04305 0.95695 1.00000
  O3 O 0.14007 0.88979 0.55598 1.00000
  O4 O 0.42023 0.79320 0.05119 1.00000
  O5 O 0.51462 0.19881 0.45680 1.00000
  O6 O 0.10993 0.36021 0.69402 1.00000
  O7 O 0.20695 0.20695 0.29305 1.00000
  O8 O 0.95695 0.95695 0.04305 1.00000
  O9 O 0.29305 0.29305 0.20695 1.00000
  O10 O 0.05119 0.73538 0.42023 1.00000
  O11 O 0.45680 0.82977 0.51462 1.00000
  O12 O 0.79320 0.42023 0.73538 1.00000
  O13 O 0.82977 0.45680 0.19881 1.00000
  O14 O 0.88979 0.14007 0.41416 1.00000
  O15 O 0.83584 0.69402 0.36021 1.00000
  O16 O 0.55598 0.41416 0.14007 1.00000
  O17 O 0.69402 0.83584 0.10993 1.00000
  O18 O 0.41416 0.55598 0.88979 1.00000
  O19 O 0.73538 0.05119 0.79320 1.00000
  O20 O 0.36021 0.10993 0.83584 1.00000

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