Ti3VCu2(PO4)6

Alexandria ALEX

Alex-ID: agm003243192 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ti3VCu2(PO4)6

Alex-ID

agm003243192

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

453.86

Å³

晶胞参数 a

8.6207

晶胞参数 b

8.6207

晶胞参数 c

8.6207

α 角

60.08

β 角

60.08

γ 角

60.08

组成

元素组成（原子分数）

组成信息

化学式

Ti3VCu2(PO4)6

3.00 · 8.3%

1.00 · 2.8%

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0171

eV/atom

形成能

-2.7161

eV/atom

校正后总能量

-290.3575

原始总能量

-271.8205

电子结构

间接带隙

0.1220

直接带隙

0.1220

费米能级态密度

13.0443

总磁矩

1.3541

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

VPO4 Ti4Cu(PO4)6 CuO TiP2O7 Cu

计算时间

2021-12-28 11:31:25.706402

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: agm003243192).

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 agm003243192
data_agm003243192
_cell_length_a     8.62073
_cell_length_b     8.62073
_cell_length_c     8.62072
_cell_angle_alpha  60.08198
_cell_angle_beta   60.08198
_cell_angle_gamma  60.08199
_cell_volume       453.86061
_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
  Ti1 Ti 0.64218 0.64218 0.64218 1.00000
  Ti2 Ti 0.85842 0.85842 0.85842 1.00000
  Ti3 Ti 0.35805 0.35805 0.35805 1.00000
  V1 V 0.14136 0.14136 0.14136 1.00000
  Cu1 Cu 0.99848 0.99848 0.99848 1.00000
  Cu2 Cu 0.50064 0.50064 0.50064 1.00000
  P1 P 0.24981 0.53854 0.96030 1.00000
  P2 P 0.96030 0.24981 0.53854 1.00000
  P3 P 0.53854 0.96030 0.24981 1.00000
  P4 P 0.45920 0.04036 0.75134 1.00000
  P5 P 0.04036 0.75134 0.45920 1.00000
  P6 P 0.75134 0.45920 0.04036 1.00000
  O1 O 0.12393 0.30786 0.49661 1.00000
  O2 O 0.49661 0.12393 0.30786 1.00000
  O3 O 0.30786 0.49661 0.12393 1.00000
  O4 O 0.08339 0.73040 0.94572 1.00000
  O5 O 0.19457 0.37833 0.99452 1.00000
  O6 O 0.41522 0.56069 0.76855 1.00000
  O7 O 0.94572 0.08339 0.73040 1.00000
  O8 O 0.76855 0.41522 0.56069 1.00000
  O9 O 0.62320 0.99850 0.80852 1.00000
  O10 O 0.56069 0.76855 0.41522 1.00000
  O11 O 0.26774 0.05483 0.91670 1.00000
  O12 O 0.99850 0.80852 0.62320 1.00000
  O13 O 0.99452 0.19457 0.37833 1.00000
  O14 O 0.73040 0.94572 0.08339 1.00000
  O15 O 0.44241 0.23176 0.58556 1.00000
  O16 O 0.37833 0.99452 0.19457 1.00000
  O17 O 0.23176 0.58556 0.44241 1.00000
  O18 O 0.05483 0.91670 0.26774 1.00000
  O19 O 0.58556 0.44241 0.23176 1.00000
  O20 O 0.80852 0.62320 0.99850 1.00000
  O21 O 0.91670 0.26774 0.05483 1.00000
  O22 O 0.69189 0.50297 0.87744 1.00000
  O23 O 0.50297 0.87744 0.69189 1.00000
  O24 O 0.87744 0.69189 0.50297 1.00000

获取直接链接