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TiNb(PO4)3

Alexandria ALEX

Alex-ID: agm003242555 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式
TiNb(PO4)3
Alex-ID
agm003242555
元素数
4
位点数
34
空间群
R3c (#161)
晶系
trigonal
体积
488.75
ų
晶胞参数 a
8.9845
Å
晶胞参数 b
8.9845
Å
晶胞参数 c
8.9845
Å
α 角
57.95
°
β 角
57.95
°
γ 角
57.95
°

组成

元素组成（原子分数）
组成信息
化学式
TiNb(PO4)3
Ti
2.00 · 5.9%
Nb
2.00 · 5.9%
P
6.00 · 17.6%
O
24.00 · 70.6%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.9695
eV/atom
校正后总能量
-288.3498
eV
原始总能量
-271.4948
eV

电子结构

间接带隙
2.7691
eV
直接带隙
2.8046
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC3D12_0_spg161

分解产物

TiNb(PO4)3

计算时间

2021-12-26 17:30:28.084021

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: agm003242555).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003242555
data_agm003242555
_cell_length_a     8.98448
_cell_length_b     8.98448
_cell_length_c     8.98448
_cell_angle_alpha  57.95468
_cell_angle_beta   57.95468
_cell_angle_gamma  57.95468
_cell_volume       488.75253
_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 0.35799 0.35799 0.35799 1.00000
  Ti2 Ti 0.85799 0.85799 0.85799 1.00000
  Nb1 Nb 0.64035 0.64035 0.64035 1.00000
  Nb2 Nb 0.14035 0.14035 0.14035 1.00000
  P1 P 0.97425 0.53601 0.24186 1.00000
  P2 P 0.24186 0.97425 0.53601 1.00000
  P3 P 0.53601 0.24186 0.97425 1.00000
  P4 P 0.74186 0.03601 0.47425 1.00000
  P5 P 0.47425 0.74186 0.03601 1.00000
  P6 P 0.03601 0.47425 0.74186 1.00000
  O1 O 0.14326 0.50498 0.26947 1.00000
  O2 O 0.26947 0.14326 0.50498 1.00000
  O3 O 0.50498 0.26947 0.14326 1.00000
  O4 O 0.76947 0.00498 0.64326 1.00000
  O5 O 0.64326 0.76947 0.00498 1.00000
  O6 O 0.00498 0.64326 0.76947 1.00000
  O7 O 0.86263 0.49701 0.72342 1.00000
  O8 O 0.72342 0.86263 0.49701 1.00000
  O9 O 0.49701 0.72342 0.86263 1.00000
  O10 O 0.22342 0.99701 0.36263 1.00000
  O11 O 0.36263 0.22342 0.99701 1.00000
  O12 O 0.99701 0.36263 0.22342 1.00000
  O13 O 0.20934 0.44170 0.56989 1.00000
  O14 O 0.56989 0.20934 0.44170 1.00000
  O15 O 0.44170 0.56989 0.20934 1.00000
  O16 O 0.06989 0.94170 0.70934 1.00000
  O17 O 0.70934 0.06989 0.94170 1.00000
  O18 O 0.94170 0.70934 0.06989 1.00000
  O19 O 0.79516 0.56521 0.41749 1.00000
  O20 O 0.41749 0.79516 0.56521 1.00000
  O21 O 0.56521 0.41749 0.79516 1.00000
  O22 O 0.91749 0.06521 0.29516 1.00000
  O23 O 0.29516 0.91749 0.06521 1.00000
  O24 O 0.06521 0.29516 0.91749 1.00000
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