Cr2P4PbO14

Alexandria ALEX

Alex-ID: agm019989245 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cr2P4PbO14

Alex-ID

agm019989245

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

265.35

Å³

晶胞参数 a

4.8574

晶胞参数 b

7.1480

晶胞参数 c

7.9513

α 角

90.02

β 角

92.42

γ 角

105.83

组成

元素组成（原子分数）

组成信息

化学式

Cr2P4PbO14

2.00 · 9.5%

4.00 · 19.0%

1.00 · 4.8%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5689

eV/atom

校正后总能量

-167.9565

原始总能量

-154.0984

电子结构

间接带隙

2.5796

直接带隙

2.6506

费米能级态密度

0.0000

总磁矩

5.9983

μB

其他信息

原型 ID

AB2C4D14_12_spg2

分解产物

CrPO4 Cr2P4Pb3O16 Cr(PO3)3

计算时间

2024-12-28 12:58:38

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: agm019989245).

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 agm019989245
data_agm019989245
_cell_length_a     4.85745
_cell_length_b     7.14797
_cell_length_c     7.95127
_cell_angle_alpha  90.02324
_cell_angle_beta   92.42076
_cell_angle_gamma  105.83059
_cell_volume       265.34685
_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 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  P1 P 0.38389 0.76795 0.30037 1.00000
  P2 P 0.61611 0.23205 0.69963 1.00000
  P3 P 0.97291 0.38242 0.24789 1.00000
  P4 P 0.02709 0.61758 0.75211 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.47620 0.75409 0.11591 1.00000
  O2 O 0.52380 0.24591 0.88409 1.00000
  O3 O 0.18223 0.90303 0.29789 1.00000
  O4 O 0.81777 0.09697 0.70211 1.00000
  O5 O 0.62527 0.81802 0.43148 1.00000
  O6 O 0.29711 0.55661 0.79380 1.00000
  O7 O 0.70289 0.44339 0.20620 1.00000
  O8 O 0.87274 0.64901 0.91324 1.00000
  O9 O 0.12726 0.35099 0.08676 1.00000
  O10 O 0.09172 0.80283 0.65134 1.00000
  O11 O 0.90828 0.19717 0.34866 1.00000
  O12 O 0.80283 0.44678 0.64641 1.00000
  O13 O 0.19717 0.55322 0.35359 1.00000
  O14 O 0.37473 0.18198 0.56852 1.00000

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