Ti3VNi2(PO4)6

Alexandria ALEX

Alex-ID: agm003243152 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ti3VNi2(PO4)6

Alex-ID

agm003243152

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

445.82

Å³

晶胞参数 a

8.5107

晶胞参数 b

8.6405

晶胞参数 c

8.6405

α 角

60.00

β 角

59.49

γ 角

59.49

组成

元素组成（原子分数）

组成信息

化学式

Ti3VNi2(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

0.0409

eV/atom

形成能

-2.7097

eV/atom

校正后总能量

-293.3771

原始总能量

-270.5121

电子结构

间接带隙

0.0620

直接带隙

0.1090

费米能级态密度

9.0818

总磁矩

7.0661

μB

其他信息

原型 ID

AB2C3D6E24_0_spg146

分解产物

Ti2Ni(PO5)2 Ni3(PO4)2 VPO4 TiP2O7 Ni

计算时间

2021-12-28 11:30:53.217475

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: agm003243152).

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 agm003243152
data_agm003243152
_cell_length_a     8.51070
_cell_length_b     8.64045
_cell_length_c     8.64045
_cell_angle_alpha  60.00000
_cell_angle_beta   59.49440
_cell_angle_gamma  59.49440
_cell_volume       445.82222
_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 0.06426 0.64525 0.64525 1.00000
  Ti2 Ti 0.42928 0.85691 0.85691 1.00000
  Ti3 Ti 0.93609 0.35464 0.35464 1.00000
  V1 V 0.57992 0.14003 0.14003 1.00000
  Ni1 Ni 0.99936 0.00021 0.00021 1.00000
  Ni2 Ni 0.49573 0.50142 0.50142 1.00000
  P1 P 0.25308 0.24827 0.54568 1.00000
  P2 P 0.25308 0.95297 0.24827 1.00000
  P3 P 0.25308 0.54568 0.95297 1.00000
  P4 P 0.74933 0.45700 0.04704 1.00000
  P5 P 0.74933 0.04704 0.74663 1.00000
  P6 P 0.74933 0.74663 0.45700 1.00000
  O1 O 0.07081 0.11791 0.31532 1.00000
  O2 O 0.07081 0.49596 0.11791 1.00000
  O3 O 0.07081 0.31532 0.49596 1.00000
  O4 O 0.22233 0.08950 0.74431 1.00000
  O5 O 0.43624 0.18491 0.39261 1.00000
  O6 O 0.26483 0.40990 0.56978 1.00000
  O7 O 0.22233 0.94386 0.08950 1.00000
  O8 O 0.26483 0.75548 0.40990 1.00000
  O9 O 0.56603 0.61648 0.00084 1.00000
  O10 O 0.26483 0.56978 0.75548 1.00000
  O11 O 0.78606 0.26201 0.05065 1.00000
  O12 O 0.56603 0.00084 0.81664 1.00000
  O13 O 0.43624 0.98624 0.18491 1.00000
  O14 O 0.22233 0.74431 0.94386 1.00000
  O15 O 0.72311 0.44526 0.24449 1.00000
  O16 O 0.43624 0.39261 0.98624 1.00000
  O17 O 0.72311 0.24449 0.58714 1.00000
  O18 O 0.78606 0.05065 0.90128 1.00000
  O19 O 0.72311 0.58714 0.44526 1.00000
  O20 O 0.56603 0.81664 0.61648 1.00000
  O21 O 0.78606 0.90128 0.26201 1.00000
  O22 O 0.92664 0.66683 0.51588 1.00000
  O23 O 0.92664 0.51588 0.89065 1.00000
  O24 O 0.92664 0.89065 0.66683 1.00000

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