TiSb(PO4)3

Alexandria ALEX

Alex-ID: agm003242566 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

TiSb(PO4)3

Alex-ID

agm003242566

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

475.28

Å³

晶胞参数 a

8.9151

晶胞参数 b

8.9151

晶胞参数 c

8.9151

α 角

57.76

β 角

57.76

γ 角

57.76

组成

元素组成（原子分数）

组成信息

化学式

TiSb(PO4)3

2.00 · 5.9%

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

-2.6822

eV/atom

校正后总能量

-266.6869

原始总能量

-249.8319

电子结构

间接带隙

2.2092

直接带隙

2.2092

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D12_0_spg161

分解产物

TiSb(PO4)3

计算时间

2021-12-26 17:25:55.420412

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: agm003242566).

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 agm003242566
data_agm003242566
_cell_length_a     8.91510
_cell_length_b     8.91510
_cell_length_c     8.91510
_cell_angle_alpha  57.76266
_cell_angle_beta   57.76267
_cell_angle_gamma  57.76267
_cell_volume       475.28410
_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 0.14098 0.14098 0.14098 1.00000
  Ti2 Ti 0.64098 0.64098 0.64098 1.00000
  Sb1 Sb 0.35449 0.35449 0.35449 1.00000
  Sb2 Sb 0.85449 0.85449 0.85449 1.00000
  P1 P 0.03520 0.46499 0.74605 1.00000
  P2 P 0.46499 0.74605 0.03520 1.00000
  P3 P 0.74605 0.03520 0.46499 1.00000
  P4 P 0.24605 0.96499 0.53520 1.00000
  P5 P 0.53520 0.24605 0.96499 1.00000
  P6 P 0.96499 0.53520 0.24605 1.00000
  O1 O 0.14178 0.51997 0.25831 1.00000
  O2 O 0.25831 0.14178 0.51997 1.00000
  O3 O 0.06480 0.29170 0.92217 1.00000
  O4 O 0.51997 0.25831 0.14178 1.00000
  O5 O 0.01997 0.64178 0.75831 1.00000
  O6 O 0.21826 0.44031 0.57116 1.00000
  O7 O 0.29170 0.92217 0.06480 1.00000
  O8 O 0.44031 0.57116 0.21826 1.00000
  O9 O 0.21968 0.99812 0.36376 1.00000
  O10 O 0.57116 0.21826 0.44031 1.00000
  O11 O 0.07116 0.94031 0.71826 1.00000
  O12 O 0.36376 0.21968 0.99812 1.00000
  O13 O 0.64178 0.75831 0.01997 1.00000
  O14 O 0.92217 0.06480 0.29170 1.00000
  O15 O 0.42217 0.79170 0.56480 1.00000
  O16 O 0.75831 0.01997 0.64178 1.00000
  O17 O 0.56480 0.42217 0.79170 1.00000
  O18 O 0.71826 0.07116 0.94031 1.00000
  O19 O 0.79170 0.56480 0.42217 1.00000
  O20 O 0.99812 0.36376 0.21968 1.00000
  O21 O 0.49812 0.71968 0.86376 1.00000
  O22 O 0.94031 0.71826 0.07116 1.00000
  O23 O 0.71968 0.86376 0.49812 1.00000
  O24 O 0.86376 0.49812 0.71968 1.00000

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