CoPH6NO5

Alexandria ALEX

Alex-ID: agm006334397 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

CoPH6NO5

Alex-ID

agm006334397

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

244.57

Å³

晶胞参数 a

8.9264

晶胞参数 b

4.8526

晶胞参数 c

7.2703

α 角

50.95

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CoPH6NO5

2.00 · 7.1%

12.00 · 42.9%

2.00 · 7.1%

10.00 · 35.7%

能量与稳定性

凸包上方能量

0.0079

eV/atom

形成能

-1.5384

eV/atom

校正后总能量

-172.5062

原始总能量

-161.7353

电子结构

间接带隙

2.7920

直接带隙

2.7926

费米能级态密度

0.0000

总磁矩

6.0146

μB

其他信息

原型 ID

ABCD5E6_1_spg31

分解产物

Co2PHO5 Co3(PO4)2 H2O P3H30N7O12

计算时间

2024-10-13 04:36:47.675347

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: agm006334397).

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 agm006334397
data_agm006334397
_cell_length_a     8.92644
_cell_length_b     4.85256
_cell_length_c     7.27027
_cell_angle_alpha  50.95160
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.57111
_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 0.47612 0.01820 0.98367 1.00000
  Co2 Co 0.52388 0.01820 0.48367 1.00000
  P1 P 0.30834 0.58426 0.48740 1.00000
  P2 P 0.69166 0.58426 0.98740 1.00000
  H1 H 0.04460 0.30519 0.50060 1.00000
  H2 H 0.95540 0.30519 0.00060 1.00000
  H3 H 0.05036 0.94990 0.49934 1.00000
  H4 H 0.94964 0.94990 0.99934 1.00000
  H5 H 0.92391 0.95298 0.67323 1.00000
  H6 H 0.90501 0.24032 0.37309 1.00000
  H7 H 0.09499 0.24032 0.87309 1.00000
  H8 H 0.07609 0.95298 0.17323 1.00000
  H9 H 0.69388 0.48507 0.65468 1.00000
  H10 H 0.67944 0.65777 0.38219 1.00000
  H11 H 0.32056 0.65777 0.88219 1.00000
  H12 H 0.30612 0.48507 0.15468 1.00000
  N1 N 0.98055 0.11353 0.51092 1.00000
  N2 N 0.01945 0.11353 0.01092 1.00000
  O1 O 0.33659 0.28379 0.47561 1.00000
  O2 O 0.66341 0.28379 0.97561 1.00000
  O3 O 0.13632 0.64256 0.48159 1.00000
  O4 O 0.86368 0.64256 0.98159 1.00000
  O5 O 0.70002 0.71180 0.49067 1.00000
  O6 O 0.29998 0.71180 0.99067 1.00000
  O7 O 0.37829 0.50496 0.71529 1.00000
  O8 O 0.38656 0.93928 0.27568 1.00000
  O9 O 0.61344 0.93928 0.77568 1.00000
  O10 O 0.62171 0.50496 0.21529 1.00000

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