Cr(PO3)5

Alexandria ALEX

Alex-ID: agm005223733 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

Cr(PO3)5

Alex-ID

agm005223733

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

677.39

Å³

晶胞参数 a

12.1175

晶胞参数 b

10.8903

晶胞参数 c

5.1424

α 角

90.00

β 角

93.43

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cr(PO3)5

2.00 · 4.8%

10.00 · 23.8%

30.00 · 71.4%

能量与稳定性

凸包上方能量

0.0329

eV/atom

形成能

-2.3996

eV/atom

校正后总能量

-322.8736

原始总能量

-297.7789

电子结构

间接带隙

3.1966

直接带隙

3.2438

费米能级态密度

0.0000

总磁矩

5.9603

μB

其他信息

原型 ID

AB5C15_15_spg7

分解产物

Cr(PO3)3 P2O5 O2

计算时间

2024-10-13 19:17:10

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: agm005223733).

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 agm005223733
data_agm005223733
_cell_length_a     12.11748
_cell_length_b     10.89029
_cell_length_c     5.14241
_cell_angle_alpha  90.00000
_cell_angle_beta   93.43284
_cell_angle_gamma  90.00000
_cell_volume       677.38983
_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 0.99711 0.99406 0.02954 1.00000
  Cr2 Cr 0.49711 0.00594 0.52954 1.00000
  P1 P 0.74721 0.97303 0.77513 1.00000
  P2 P 0.84579 0.57349 0.41337 1.00000
  P3 P 0.07211 0.15822 0.53978 1.00000
  P4 P 0.16136 0.41430 0.52112 1.00000
  P5 P 0.24721 0.02697 0.27513 1.00000
  P6 P 0.34579 0.42651 0.91337 1.00000
  P7 P 0.41870 0.16710 0.01694 1.00000
  P8 P 0.57211 0.84178 0.03978 1.00000
  P9 P 0.66136 0.58570 0.02112 1.00000
  P10 P 0.91870 0.83290 0.51694 1.00000
  O1 O 0.69580 0.61322 0.72528 1.00000
  O2 O 0.00024 0.87894 0.72574 1.00000
  O3 O 0.99058 0.10846 0.33483 1.00000
  O4 O 0.05386 0.13203 0.81999 1.00000
  O5 O 0.12813 0.53726 0.59347 1.00000
  O6 O 0.07394 0.30576 0.51916 1.00000
  O7 O 0.19580 0.38678 0.22528 1.00000
  O8 O 0.15542 0.95268 0.14505 1.00000
  O9 O 0.19660 0.12225 0.47812 1.00000
  O10 O 0.26183 0.35727 0.70804 1.00000
  O11 O 0.29555 0.11852 0.06286 1.00000
  O12 O 0.34062 0.95916 0.41550 1.00000
  O13 O 0.27340 0.48512 0.13800 1.00000
  O14 O 0.40559 0.31259 0.05625 1.00000
  O15 O 0.44209 0.14604 0.73727 1.00000
  O16 O 0.41332 0.52336 0.80925 1.00000
  O17 O 0.49058 0.89154 0.83483 1.00000
  O18 O 0.50024 0.12106 0.22575 1.00000
  O19 O 0.55386 0.86797 0.31999 1.00000
  O20 O 0.94209 0.85396 0.23727 1.00000
  O21 O 0.57394 0.69424 0.01916 1.00000
  O22 O 0.91332 0.47664 0.30925 1.00000
  O23 O 0.65542 0.04732 0.64505 1.00000
  O24 O 0.69660 0.87775 0.97812 1.00000
  O25 O 0.76183 0.64273 0.20804 1.00000
  O26 O 0.79554 0.88148 0.56286 1.00000
  O27 O 0.84062 0.04084 0.91550 1.00000
  O28 O 0.77340 0.51488 0.63800 1.00000
  O29 O 0.90559 0.68741 0.55625 1.00000
  O30 O 0.62813 0.46274 0.09347 1.00000

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