CrPO5

Alexandria ALEX

Alex-ID: agm005233252 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CrPO5

Alex-ID

agm005233252

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

394.88

Å³

晶胞参数 a

5.2412

晶胞参数 b

8.3226

晶胞参数 c

9.4643

α 角

103.32

β 角

99.83

γ 角

91.52

组成

元素组成（原子分数）

组成信息

化学式

CrPO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0556

eV/atom

形成能

-2.1713

eV/atom

校正后总能量

-220.0936

原始总能量

-197.9958

电子结构

间接带隙

0.0000

直接带隙

0.0132

费米能级态密度

5.4617

总磁矩

3.9791

μB

其他信息

原型 ID

ABC5_325_spg2

分解产物

CrPO4 Cr(PO3)3 Cr2O7

计算时间

2023-05-12 08:20:35.450215

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: agm005233252).

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 agm005233252
data_agm005233252
_cell_length_a     5.24116
_cell_length_b     8.32261
_cell_length_c     9.46430
_cell_angle_alpha  103.32472
_cell_angle_beta   99.83482
_cell_angle_gamma  91.51873
_cell_volume       394.88116
_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 0.80812 0.23792 0.58274 1.00000
  Cr2 Cr 0.28354 0.27075 0.06298 1.00000
  Cr3 Cr 0.71646 0.72925 0.93702 1.00000
  Cr4 Cr 0.19188 0.76208 0.41726 1.00000
  P1 P 0.72294 0.08244 0.85236 1.00000
  P2 P 0.18202 0.51037 0.81926 1.00000
  P3 P 0.81798 0.48963 0.18074 1.00000
  P4 P 0.27706 0.91756 0.14764 1.00000
  O1 O 0.67561 0.12022 0.69333 1.00000
  O2 O 0.00777 0.13217 0.91907 1.00000
  O3 O 0.86742 0.12186 0.43503 1.00000
  O4 O 0.53344 0.17515 0.94019 1.00000
  O5 O 0.32974 0.10686 0.17707 1.00000
  O6 O 0.10175 0.35039 0.68475 1.00000
  O7 O 0.60053 0.36089 0.53981 1.00000
  O8 O 0.56484 0.41379 0.20501 1.00000
  O9 O 0.22985 0.44791 0.96141 1.00000
  O10 O 0.96213 0.62617 0.81445 1.00000
  O11 O 0.03787 0.37383 0.18555 1.00000
  O12 O 0.77015 0.55209 0.03859 1.00000
  O13 O 0.43516 0.58621 0.79499 1.00000
  O14 O 0.39947 0.63911 0.46019 1.00000
  O15 O 0.89825 0.64961 0.31525 1.00000
  O16 O 0.67026 0.89314 0.82293 1.00000
  O17 O 0.46656 0.82485 0.05981 1.00000
  O18 O 0.13258 0.87814 0.56497 1.00000
  O19 O 0.99223 0.86783 0.08093 1.00000
  O20 O 0.32439 0.87978 0.30667 1.00000

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