V5Te(PO4)6

Alexandria ALEX

Alex-ID: agm005234934 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

V5Te(PO4)6

Alex-ID

agm005234934

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

466.73

Å³

晶胞参数 a

8.6740

晶胞参数 b

8.7401

晶胞参数 c

8.7401

α 角

60.00

β 角

59.75

γ 角

59.75

组成

元素组成（原子分数）

组成信息

化学式

V5Te(PO4)6

5.00 · 13.9%

1.00 · 2.8%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-2.5132

eV/atom

校正后总能量

-290.6677

原始总能量

-265.4027

电子结构

间接带隙

0.2823

直接带隙

0.3029

费米能级态密度

3.9499

总磁矩

11.0000

μB

其他信息

原型 ID

AB5C6D24_0_spg146

分解产物

V(PO3)3 Te2P2O9 VPO4 Te

计算时间

2024-10-13 02:30:37

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: agm005234934).

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 agm005234934
data_agm005234934
_cell_length_a     8.67395
_cell_length_b     8.74007
_cell_length_c     8.74007
_cell_angle_alpha  60.00000
_cell_angle_beta   59.74752
_cell_angle_gamma  59.74752
_cell_volume       466.72818
_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 0.00672 0.99776 0.99776 1.00000
  V2 V 0.06483 0.64506 0.64506 1.00000
  V3 V 0.49362 0.50213 0.50213 1.00000
  V4 V 0.43365 0.85545 0.85545 1.00000
  V5 V 0.92878 0.35707 0.35707 1.00000
  Te1 Te 0.55889 0.14704 0.14704 1.00000
  P1 P 0.24762 0.24946 0.55517 1.00000
  P2 P 0.24762 0.94774 0.24946 1.00000
  P3 P 0.24762 0.55517 0.94774 1.00000
  P4 P 0.74898 0.46316 0.04471 1.00000
  P5 P 0.74898 0.04471 0.74316 1.00000
  P6 P 0.74898 0.74316 0.46316 1.00000
  O1 O 0.08183 0.11432 0.30272 1.00000
  O2 O 0.08183 0.50112 0.11432 1.00000
  O3 O 0.08183 0.30272 0.50112 1.00000
  O4 O 0.23327 0.08229 0.74639 1.00000
  O5 O 0.44190 0.18732 0.40689 1.00000
  O6 O 0.25984 0.40516 0.58170 1.00000
  O7 O 0.23327 0.93806 0.08229 1.00000
  O8 O 0.25984 0.75330 0.40516 1.00000
  O9 O 0.56569 0.61613 0.00315 1.00000
  O10 O 0.25984 0.58170 0.75330 1.00000
  O11 O 0.77828 0.26676 0.04815 1.00000
  O12 O 0.56569 0.00315 0.81503 1.00000
  O13 O 0.44190 0.96389 0.18732 1.00000
  O14 O 0.23327 0.74639 0.93806 1.00000
  O15 O 0.72332 0.43962 0.24366 1.00000
  O16 O 0.44190 0.40689 0.96389 1.00000
  O17 O 0.72332 0.24366 0.59340 1.00000
  O18 O 0.77828 0.04815 0.90681 1.00000
  O19 O 0.72332 0.59340 0.43962 1.00000
  O20 O 0.56569 0.81503 0.61613 1.00000
  O21 O 0.77828 0.90681 0.26676 1.00000
  O22 O 0.92378 0.66905 0.51114 1.00000
  O23 O 0.92378 0.51114 0.89604 1.00000
  O24 O 0.92378 0.89604 0.66905 1.00000

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