TaTi3(PO4)6

Alexandria ALEX

Alex-ID: agm021009832 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

TaTi3(PO4)6

Alex-ID

agm021009832

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

482.32

Å³

晶胞参数 a

8.9556

晶胞参数 b

8.9556

晶胞参数 c

8.9556

α 角

57.81

β 角

57.81

γ 角

57.81

组成

元素组成（原子分数）

组成信息

化学式

TaTi3(PO4)6

1.00 · 2.9%

3.00 · 8.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0129

eV/atom

形成能

-2.9807

eV/atom

校正后总能量

-288.3384

原始总能量

-271.4834

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

20.5449

总磁矩

-0.0009

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Ti5(PO5)4 TiO4 TaTi(PO4)3 TiP2O7

计算时间

2024-12-09 03:12:37

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: agm021009832).

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 agm021009832
data_agm021009832
_cell_length_a     8.95561
_cell_length_b     8.95561
_cell_length_c     8.95561
_cell_angle_alpha  57.80732
_cell_angle_beta   57.80732
_cell_angle_gamma  57.80732
_cell_volume       482.31970
_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
  Ta1 Ta 0.85858 0.85858 0.85858 1.00000
  Ti1 Ti 0.14153 0.14153 0.14153 1.00000
  Ti2 Ti 0.35851 0.35851 0.35851 1.00000
  Ti3 Ti 0.64222 0.64222 0.64222 1.00000
  P1 P 0.46428 0.03216 0.75028 1.00000
  P2 P 0.75028 0.46428 0.03216 1.00000
  P3 P 0.03216 0.75028 0.46428 1.00000
  P4 P 0.96924 0.25555 0.52672 1.00000
  P5 P 0.25555 0.52672 0.96924 1.00000
  P6 P 0.52672 0.96924 0.25555 1.00000
  O1 O 0.50346 0.14322 0.27103 1.00000
  O2 O 0.14322 0.27103 0.50346 1.00000
  O3 O 0.28889 0.06564 0.92371 1.00000
  O4 O 0.27103 0.50346 0.14322 1.00000
  O5 O 0.43985 0.20636 0.57317 1.00000
  O6 O 0.63739 0.00315 0.77591 1.00000
  O7 O 0.92371 0.28889 0.06564 1.00000
  O8 O 0.57317 0.43985 0.20636 1.00000
  O9 O 0.20636 0.57317 0.43985 1.00000
  O10 O 0.99673 0.22757 0.35812 1.00000
  O11 O 0.93404 0.08090 0.70653 1.00000
  O12 O 0.22757 0.35812 0.99673 1.00000
  O13 O 0.77591 0.63739 0.00315 1.00000
  O14 O 0.06564 0.92371 0.28889 1.00000
  O15 O 0.00315 0.77591 0.63739 1.00000
  O16 O 0.79454 0.43027 0.55682 1.00000
  O17 O 0.43027 0.55682 0.79454 1.00000
  O18 O 0.08090 0.70653 0.93404 1.00000
  O19 O 0.35812 0.99673 0.22757 1.00000
  O20 O 0.55682 0.79454 0.43027 1.00000
  O21 O 0.73095 0.49476 0.85708 1.00000
  O22 O 0.70653 0.93404 0.08090 1.00000
  O23 O 0.85708 0.73095 0.49476 1.00000
  O24 O 0.49476 0.85708 0.73095 1.00000

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