Te(PO3)3

Alexandria ALEX

Alex-ID: agm005996829 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

Te(PO3)3

Alex-ID

agm005996829

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

389.46

Å³

晶胞参数 a

7.1563

晶胞参数 b

7.8724

晶胞参数 c

8.6058

α 角

72.93

β 角

65.43

γ 角

62.97

组成

元素组成（原子分数）

组成信息

化学式

Te(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0456

eV/atom

形成能

-2.2459

eV/atom

校正后总能量

-186.3841

原始总能量

-173.7429

电子结构

间接带隙

0.8022

直接带隙

0.8201

费米能级态密度

-0.3747

总磁矩

2.0000

μB

其他信息

原型 ID

AB3C9_164_spg9

分解产物

TeP2O7 Te P2O5

计算时间

2023-08-10 08:09:12.021544

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: agm005996829).

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 agm005996829
data_agm005996829
_cell_length_a     7.15633
_cell_length_b     7.87240
_cell_length_c     8.60576
_cell_angle_alpha  72.92623
_cell_angle_beta   65.43109
_cell_angle_gamma  62.96592
_cell_volume       389.46450
_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
  Te1 Te 0.01190 0.48384 0.00594 1.00000
  Te2 Te 0.49832 0.98384 0.50594 1.00000
  P1 P 0.84431 0.52893 0.66046 1.00000
  P2 P 0.96629 0.02893 0.16046 1.00000
  P3 P 0.99893 0.95192 0.82560 1.00000
  P4 P 0.22355 0.45192 0.32560 1.00000
  P5 P 0.61194 0.27279 0.73417 1.00000
  P6 P 0.38110 0.77279 0.23417 1.00000
  O1 O 0.34679 0.23561 0.34575 1.00000
  O2 O 0.07185 0.73561 0.84575 1.00000
  O3 O 0.48666 0.34743 0.90387 1.00000
  O4 O 0.26205 0.84743 0.40387 1.00000
  O5 O 0.18299 0.02575 0.71629 1.00000
  O6 O 0.07497 0.52575 0.21629 1.00000
  O7 O 0.60569 0.77071 0.12136 1.00000
  O8 O 0.50225 0.27071 0.62136 1.00000
  O9 O 0.82665 0.94908 0.32675 1.00000
  O10 O 0.89752 0.44908 0.82675 1.00000
  O11 O 0.66721 0.73004 0.65984 1.00000
  O12 O 0.94291 0.23004 0.15984 1.00000
  O13 O 0.39574 0.55097 0.25610 1.00000
  O14 O 0.79719 0.05097 0.75610 1.00000
  O15 O 0.78682 0.38349 0.61245 1.00000
  O16 O 0.21724 0.88349 0.11245 1.00000
  O17 O 0.89373 0.02696 0.00925 1.00000
  O18 O 0.07006 0.52696 0.50925 1.00000

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