Ta3Nb(PO4)6

Alexandria ALEX

Alex-ID: agm021008558 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Ta3Nb(PO4)6

Alex-ID

agm021008558

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

505.88

Å³

晶胞参数 a

9.0919

晶胞参数 b

9.0919

晶胞参数 c

9.0919

α 角

57.91

β 角

57.91

γ 角

57.91

组成

元素组成（原子分数）

组成信息

化学式

Ta3Nb(PO4)6

3.00 · 8.8%

1.00 · 2.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9402

eV/atom

校正后总能量

-297.0508

原始总能量

-280.1959

电子结构

间接带隙

0.0000

直接带隙

0.0282

费米能级态密度

10.9333

总磁矩

2.1248

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

Ta3Nb(PO4)6

计算时间

2024-12-05 20:12:08

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: agm021008558).

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 agm021008558
data_agm021008558
_cell_length_a     9.09187
_cell_length_b     9.09187
_cell_length_c     9.09187
_cell_angle_alpha  57.90505
_cell_angle_beta   57.90505
_cell_angle_gamma  57.90505
_cell_volume       505.87742
_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 0.85739 0.85739 0.85739 1.00000
  Ta2 Ta 0.64276 0.64276 0.64276 1.00000
  Ta3 Ta 0.35703 0.35703 0.35703 1.00000
  Nb1 Nb 0.14219 0.14219 0.14219 1.00000
  P1 P 0.96627 0.53345 0.24931 1.00000
  P2 P 0.53345 0.24931 0.96627 1.00000
  P3 P 0.24931 0.96627 0.53345 1.00000
  P4 P 0.74482 0.03479 0.47121 1.00000
  P5 P 0.47121 0.74482 0.03479 1.00000
  P6 P 0.03479 0.47121 0.74482 1.00000
  O1 O 0.86748 0.50651 0.71063 1.00000
  O2 O 0.71063 0.86748 0.50651 1.00000
  O3 O 0.94340 0.70480 0.07220 1.00000
  O4 O 0.50651 0.71063 0.86748 1.00000
  O5 O 0.79039 0.57880 0.41587 1.00000
  O6 O 0.98409 0.36406 0.23774 1.00000
  O7 O 0.70480 0.07220 0.94340 1.00000
  O8 O 0.57880 0.41587 0.79039 1.00000
  O9 O 0.41587 0.79039 0.57880 1.00000
  O10 O 0.76326 0.00559 0.64564 1.00000
  O11 O 0.91580 0.05574 0.30109 1.00000
  O12 O 0.64564 0.76326 0.00559 1.00000
  O13 O 0.36406 0.23774 0.98409 1.00000
  O14 O 0.07220 0.94340 0.70480 1.00000
  O15 O 0.23774 0.98409 0.36406 1.00000
  O16 O 0.57147 0.20846 0.44198 1.00000
  O17 O 0.44198 0.57147 0.20846 1.00000
  O18 O 0.30109 0.91580 0.05574 1.00000
  O19 O 0.00559 0.64564 0.76326 1.00000
  O20 O 0.20846 0.44198 0.57147 1.00000
  O21 O 0.50358 0.27473 0.13683 1.00000
  O22 O 0.05574 0.30109 0.91580 1.00000
  O23 O 0.27473 0.13683 0.50358 1.00000
  O24 O 0.13683 0.50358 0.27473 1.00000

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