Co(PO3)4

Alexandria ALEX

Alex-ID: agm005277186 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Co(PO3)4

Alex-ID

agm005277186

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

449.04

Å³

晶胞参数 a

7.1113

晶胞参数 b

7.1113

晶胞参数 c

9.3934

α 角

89.49

β 角

89.49

γ 角

109.02

组成

元素组成（原子分数）

组成信息

化学式

Co(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0843

eV/atom

形成能

-2.2320

eV/atom

校正后总能量

-252.4106

原始总能量

-231.8077

电子结构

间接带隙

0.0177

直接带隙

0.0182

费米能级态密度

9.7136

总磁矩

10.0601

μB

其他信息

原型 ID

AB4C12_0_spg15

分解产物

Co(PO3)3 CoO8 P2O5

计算时间

2024-10-14 03:55:29

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: agm005277186).

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 agm005277186
data_agm005277186
_cell_length_a     7.11130
_cell_length_b     7.11130
_cell_length_c     9.39339
_cell_angle_alpha  89.49459
_cell_angle_beta   89.49459
_cell_angle_gamma  109.02113
_cell_volume       449.03983
_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
  Co1 Co 0.89191 0.10809 0.75000 1.00000
  Co2 Co 0.10809 0.89191 0.25000 1.00000
  P1 P 0.79951 0.72262 0.52166 1.00000
  P2 P 0.72262 0.79951 0.02166 1.00000
  P3 P 0.71802 0.37930 0.96259 1.00000
  P4 P 0.62070 0.28198 0.53741 1.00000
  P5 P 0.37930 0.71802 0.46259 1.00000
  P6 P 0.28198 0.62070 0.03741 1.00000
  P7 P 0.27738 0.20049 0.97834 1.00000
  P8 P 0.20049 0.27738 0.47834 1.00000
  O1 O 0.94494 0.71637 0.40667 1.00000
  O2 O 0.86969 0.86805 0.64072 1.00000
  O3 O 0.75529 0.61305 0.94388 1.00000
  O4 O 0.86805 0.86969 0.14072 1.00000
  O5 O 0.71006 0.50678 0.59651 1.00000
  O6 O 0.86164 0.34170 0.85455 1.00000
  O7 O 0.71637 0.94494 0.90667 1.00000
  O8 O 0.61305 0.75529 0.44388 1.00000
  O9 O 0.68669 0.25980 0.38901 1.00000
  O10 O 0.74020 0.31331 0.11099 1.00000
  O11 O 0.65830 0.13836 0.64545 1.00000
  O12 O 0.50678 0.71006 0.09651 1.00000
  O13 O 0.49322 0.28994 0.90349 1.00000
  O14 O 0.34170 0.86164 0.35455 1.00000
  O15 O 0.25980 0.68669 0.88901 1.00000
  O16 O 0.31331 0.74020 0.61099 1.00000
  O17 O 0.38695 0.24471 0.55612 1.00000
  O18 O 0.28363 0.05506 0.09333 1.00000
  O19 O 0.13836 0.65830 0.14545 1.00000
  O20 O 0.28994 0.49322 0.40349 1.00000
  O21 O 0.13195 0.13031 0.85928 1.00000
  O22 O 0.24471 0.38695 0.05612 1.00000
  O23 O 0.13031 0.13195 0.35928 1.00000
  O24 O 0.05506 0.28363 0.59333 1.00000

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