CrPO5

Alexandria ALEX

Alex-ID: agm005282391 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CrPO5

Alex-ID

agm005282391

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

474.25

Å³

晶胞参数 a

5.3105

晶胞参数 b

9.8501

晶胞参数 c

10.9821

α 角

120.70

β 角

105.18

γ 角

87.20

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

0.4418

eV/atom

形成能

-1.7851

eV/atom

校正后总能量

-209.2795

原始总能量

-187.1817

电子结构

间接带隙

1.5327

直接带隙

1.5490

费米能级态密度

-0.0002

总磁矩

9.9311

μB

其他信息

原型 ID

ABC5_1435_spg2

分解产物

CrPO4 Cr(PO3)3 Cr2O7

计算时间

2023-05-12 16:11:12.428217

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: agm005282391).

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 agm005282391
data_agm005282391
_cell_length_a     5.31051
_cell_length_b     9.85007
_cell_length_c     10.98214
_cell_angle_alpha  120.69614
_cell_angle_beta   105.17953
_cell_angle_gamma  87.19564
_cell_volume       474.24666
_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 0.21223 0.51648 0.80596 1.00000
  Cr2 Cr 0.58850 0.86822 0.40047 1.00000
  Cr3 Cr 0.41150 0.13178 0.59953 1.00000
  Cr4 Cr 0.78777 0.48352 0.19404 1.00000
  P1 P 0.95813 0.01685 0.11242 1.00000
  P2 P 0.72831 0.74062 0.10363 1.00000
  P3 P 0.27169 0.25938 0.89637 1.00000
  P4 P 0.04187 0.98315 0.88758 1.00000
  O1 O 0.98983 0.59952 0.74526 1.00000
  O2 O 0.21843 0.00043 0.04804 1.00000
  O3 O 0.11049 0.37561 0.86232 1.00000
  O4 O 0.28970 0.91752 0.44716 1.00000
  O5 O 0.41788 0.37711 0.67777 1.00000
  O6 O 0.49642 0.65586 0.96747 1.00000
  O7 O 0.53839 0.43869 0.45715 1.00000
  O8 O 0.23366 0.25792 0.54049 1.00000
  O9 O 0.64259 0.87144 0.23821 1.00000
  O10 O 0.92086 0.82656 0.06865 1.00000
  O11 O 0.07914 0.17344 0.93135 1.00000
  O12 O 0.35741 0.12856 0.76179 1.00000
  O13 O 0.76634 0.74208 0.45951 1.00000
  O14 O 0.46161 0.56131 0.54285 1.00000
  O15 O 0.50358 0.34414 0.03253 1.00000
  O16 O 0.58212 0.62289 0.32223 1.00000
  O17 O 0.71030 0.08248 0.55284 1.00000
  O18 O 0.88951 0.62439 0.13768 1.00000
  O19 O 0.78157 0.99957 0.95196 1.00000
  O20 O 0.01017 0.40048 0.25474 1.00000

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