V3Cr2Cu(PO4)6

Alexandria ALEX

Alex-ID: agm003243602 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

V3Cr2Cu(PO4)6

Alex-ID

agm003243602

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

441.12

Å³

晶胞参数 a

8.4583

晶胞参数 b

8.4583

晶胞参数 c

8.4583

α 角

61.38

β 角

61.38

γ 角

61.38

组成

元素组成（原子分数）

组成信息

化学式

V3Cr2Cu(PO4)6

3.00 · 8.3%

2.00 · 5.6%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0768

eV/atom

形成能

-2.4612

eV/atom

校正后总能量

-290.8227

原始总能量

-264.8957

电子结构

间接带隙

0.0185

直接带隙

0.0390

费米能级态密度

11.2226

总磁矩

10.0000

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

CrPO4 CuO VPO4 VP2O7

计算时间

2021-12-28 12:46:05.878246

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: agm003243602).

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 agm003243602
data_agm003243602
_cell_length_a     8.45826
_cell_length_b     8.45826
_cell_length_c     8.45826
_cell_angle_alpha  61.37696
_cell_angle_beta   61.37696
_cell_angle_gamma  61.37697
_cell_volume       441.12294
_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 0.35490 0.35490 0.35490 1.00000
  V2 V 0.14242 0.14242 0.14242 1.00000
  V3 V 0.64501 0.64501 0.64501 1.00000
  Cr1 Cr 0.99657 0.99657 0.99657 1.00000
  Cr2 Cr 0.49947 0.49947 0.49947 1.00000
  Cu1 Cu 0.85102 0.85102 0.85102 1.00000
  P1 P 0.75219 0.04675 0.45136 1.00000
  P2 P 0.04675 0.45136 0.75219 1.00000
  P3 P 0.45136 0.75219 0.04675 1.00000
  P4 P 0.54691 0.25122 0.95473 1.00000
  P5 P 0.95473 0.54691 0.25122 1.00000
  P6 P 0.25122 0.95473 0.54691 1.00000
  O1 O 0.88646 0.50107 0.68000 1.00000
  O2 O 0.50107 0.68000 0.88646 1.00000
  O3 O 0.68000 0.88646 0.50107 1.00000
  O4 O 0.90446 0.05670 0.24706 1.00000
  O5 O 0.82292 0.02018 0.59693 1.00000
  O6 O 0.59001 0.24792 0.42849 1.00000
  O7 O 0.05670 0.24706 0.90446 1.00000
  O8 O 0.24792 0.42849 0.59001 1.00000
  O9 O 0.38837 0.18957 0.98994 1.00000
  O10 O 0.42849 0.59001 0.24792 1.00000
  O11 O 0.74384 0.09691 0.95137 1.00000
  O12 O 0.98994 0.38837 0.18957 1.00000
  O13 O 0.02018 0.59693 0.82292 1.00000
  O14 O 0.24706 0.90446 0.05670 1.00000
  O15 O 0.56808 0.41016 0.75216 1.00000
  O16 O 0.59693 0.82292 0.02018 1.00000
  O17 O 0.75216 0.56808 0.41016 1.00000
  O18 O 0.95137 0.74384 0.09691 1.00000
  O19 O 0.41016 0.75216 0.56808 1.00000
  O20 O 0.18957 0.98994 0.38837 1.00000
  O21 O 0.09691 0.95137 0.74384 1.00000
  O22 O 0.33268 0.10969 0.49247 1.00000
  O23 O 0.49247 0.33268 0.10969 1.00000
  O24 O 0.10969 0.49247 0.33268 1.00000

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