Cr(PO4)2

Alexandria ALEX

Alex-ID: agm005236340 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cr(PO4)2

Alex-ID

agm005236340

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

300.71

Å³

晶胞参数 a

5.1957

晶胞参数 b

5.1957

晶胞参数 c

13.8343

α 角

75.34

β 角

75.34

γ 角

57.24

组成

元素组成（原子分数）

组成信息

化学式

Cr(PO4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.0702

eV/atom

形成能

-2.1852

eV/atom

校正后总能量

-168.2919

原始总能量

-153.0293

电子结构

间接带隙

0.1399

直接带隙

0.1620

费米能级态密度

4.5998

总磁矩

3.9025

μB

其他信息

原型 ID

AB2C8_216_spg15

分解产物

Cr(PO3)3 Cr2O7 O2

计算时间

2023-05-09 07:11:14.517711

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: agm005236340).

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 agm005236340
data_agm005236340
_cell_length_a     5.19571
_cell_length_b     5.19571
_cell_length_c     13.83433
_cell_angle_alpha  75.33827
_cell_angle_beta   75.33827
_cell_angle_gamma  57.23631
_cell_volume       300.71121
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  P1 P 0.59224 0.65895 0.61027 1.00000
  P2 P 0.65895 0.59224 0.11027 1.00000
  P3 P 0.34105 0.40776 0.88973 1.00000
  P4 P 0.40776 0.34105 0.38973 1.00000
  O1 O 0.24205 0.82121 0.60797 1.00000
  O2 O 0.39404 0.77323 0.04844 1.00000
  O3 O 0.52672 0.64389 0.22878 1.00000
  O4 O 0.70291 0.88730 0.58807 1.00000
  O5 O 0.88730 0.70291 0.08807 1.00000
  O6 O 0.64389 0.52672 0.72878 1.00000
  O7 O 0.77323 0.39404 0.54844 1.00000
  O8 O 0.17879 0.75795 0.89203 1.00000
  O9 O 0.82121 0.24205 0.10797 1.00000
  O10 O 0.22677 0.60596 0.45156 1.00000
  O11 O 0.35611 0.47328 0.27122 1.00000
  O12 O 0.11270 0.29709 0.91193 1.00000
  O13 O 0.29709 0.11270 0.41193 1.00000
  O14 O 0.47328 0.35611 0.77122 1.00000
  O15 O 0.60596 0.22677 0.95156 1.00000
  O16 O 0.75795 0.17879 0.39203 1.00000

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