V3CrP6(PbO12)2

Alexandria ALEX

Alex-ID: agm010980029 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

V3CrP6(PbO12)2

Alex-ID

agm010980029

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

478.90

Å³

晶胞参数 a

9.0795

晶胞参数 b

9.0795

晶胞参数 c

9.0795

α 角

55.89

β 角

55.89

γ 角

55.89

组成

元素组成（原子分数）

组成信息

化学式

V3CrP6(PbO12)2

3.00 · 8.3%

1.00 · 2.8%

6.00 · 16.7%

2.00 · 5.6%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-2.5637

eV/atom

校正后总能量

-288.1457

原始总能量

-264.2318

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3916

总磁矩

7.0000

μB

其他信息

原型 ID

AB2C3D6E24_15_spg146

分解产物

V4Cr2O13 V2P4PbO14 VP2O7 VPO5 Cr2P4Pb3O16

计算时间

2024-12-31 22:14:07

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: agm010980029).

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 agm010980029
data_agm010980029
_cell_length_a     9.07951
_cell_length_b     9.07951
_cell_length_c     9.07951
_cell_angle_alpha  55.89477
_cell_angle_beta   55.89477
_cell_angle_gamma  55.89477
_cell_volume       478.90359
_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
  V1 V 0.64968 0.64968 0.64968 1.00000
  V2 V 0.85137 0.85137 0.85137 1.00000
  V3 V 0.35221 0.35221 0.35221 1.00000
  Cr1 Cr 0.14941 0.14941 0.14941 1.00000
  P1 P 0.53193 0.25322 0.96413 1.00000
  P2 P 0.25322 0.96413 0.53193 1.00000
  P3 P 0.96413 0.53193 0.25322 1.00000
  P4 P 0.03764 0.46432 0.74892 1.00000
  P5 P 0.74892 0.03764 0.46432 1.00000
  P6 P 0.46432 0.74892 0.03764 1.00000
  Pb1 Pb 0.00163 0.00163 0.00163 1.00000
  Pb2 Pb 0.50211 0.50211 0.50211 1.00000
  O1 O 0.29449 0.12567 0.49950 1.00000
  O2 O 0.12567 0.49950 0.29449 1.00000
  O3 O 0.49950 0.29449 0.12567 1.00000
  O4 O 0.70058 0.06142 0.96452 1.00000
  O5 O 0.35424 0.25781 0.97631 1.00000
  O6 O 0.59091 0.41443 0.77183 1.00000
  O7 O 0.06142 0.96452 0.70058 1.00000
  O8 O 0.41443 0.77183 0.59091 1.00000
  O9 O 0.02208 0.64330 0.74376 1.00000
  O10 O 0.77183 0.59091 0.41443 1.00000
  O11 O 0.03356 0.29676 0.94271 1.00000
  O12 O 0.74376 0.02208 0.64330 1.00000
  O13 O 0.25781 0.97631 0.35424 1.00000
  O14 O 0.96452 0.70058 0.06142 1.00000
  O15 O 0.23027 0.40258 0.59069 1.00000
  O16 O 0.97631 0.35424 0.25781 1.00000
  O17 O 0.59069 0.23027 0.40258 1.00000
  O18 O 0.94271 0.03356 0.29676 1.00000
  O19 O 0.40258 0.59069 0.23027 1.00000
  O20 O 0.64330 0.74376 0.02208 1.00000
  O21 O 0.29676 0.94271 0.03356 1.00000
  O22 O 0.49474 0.70742 0.87582 1.00000
  O23 O 0.87582 0.49474 0.70742 1.00000
  O24 O 0.70742 0.87582 0.49474 1.00000

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