Co(PO3)4

Alexandria ALEX

Alex-ID: agm005229898 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Co(PO3)4

Alex-ID

agm005229898

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

478.46

Å³

晶胞参数 a

8.3981

晶胞参数 b

8.3981

晶胞参数 c

7.6746

α 角

79.63

β 角

79.63

γ 角

111.18

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

0.0659

eV/atom

形成能

-2.2504

eV/atom

校正后总能量

-253.0359

原始总能量

-232.4330

电子结构

间接带隙

0.1360

直接带隙

0.2865

费米能级态密度

4.8680

总磁矩

10.1445

μB

其他信息

原型 ID

AB4C12_16_spg15

分解产物

Co(PO3)3 CoO8 P2O5

计算时间

2024-10-14 04:25:33

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: agm005229898).

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 agm005229898
data_agm005229898
_cell_length_a     8.39814
_cell_length_b     8.39814
_cell_length_c     7.67461
_cell_angle_alpha  79.63476
_cell_angle_beta   79.63476
_cell_angle_gamma  111.17849
_cell_volume       478.45832
_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 0.12941 0.87059 0.25000 1.00000
  Co2 Co 0.87059 0.12941 0.75000 1.00000
  P1 P 0.59028 0.25532 0.61503 1.00000
  P2 P 0.79075 0.94799 0.18384 1.00000
  P3 P 0.20925 0.05201 0.81616 1.00000
  P4 P 0.05201 0.20925 0.31616 1.00000
  P5 P 0.40972 0.74468 0.38497 1.00000
  P6 P 0.94799 0.79075 0.68384 1.00000
  P7 P 0.74468 0.40972 0.88497 1.00000
  P8 P 0.25532 0.59028 0.11503 1.00000
  O1 O 0.62605 0.32213 0.07574 1.00000
  O2 O 0.37395 0.67787 0.92426 1.00000
  O3 O 0.12423 0.87577 0.75000 1.00000
  O4 O 0.67787 0.37395 0.42426 1.00000
  O5 O 0.00894 0.26898 0.48437 1.00000
  O6 O 0.08887 0.14914 0.82084 1.00000
  O7 O 0.89063 0.35121 0.81702 1.00000
  O8 O 0.26898 0.00894 0.98437 1.00000
  O9 O 0.38628 0.61372 0.25000 1.00000
  O10 O 0.83095 0.61947 0.85459 1.00000
  O11 O 0.61372 0.38628 0.75000 1.00000
  O12 O 0.87577 0.12423 0.25000 1.00000
  O13 O 0.73102 0.99106 0.01563 1.00000
  O14 O 0.99106 0.73102 0.51563 1.00000
  O15 O 0.14914 0.08887 0.32084 1.00000
  O16 O 0.91113 0.85086 0.17916 1.00000
  O17 O 0.10937 0.64879 0.18298 1.00000
  O18 O 0.85086 0.91113 0.67916 1.00000
  O19 O 0.35121 0.89063 0.31702 1.00000
  O20 O 0.38053 0.16905 0.64541 1.00000
  O21 O 0.64879 0.10937 0.68298 1.00000
  O22 O 0.16905 0.38053 0.14541 1.00000
  O23 O 0.61947 0.83095 0.35459 1.00000
  O24 O 0.32213 0.62605 0.57574 1.00000

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