Th(PO3)4

Alexandria ALEX

Alex-ID: agm005252800 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Th(PO3)4

Alex-ID

agm005252800

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

635.61

Å³

晶胞参数 a

7.0349

晶胞参数 b

7.0349

晶胞参数 c

13.1243

α 角

84.69

β 角

84.69

γ 角

80.35

组成

元素组成（原子分数）

组成信息

化学式

Th(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.1836

eV/atom

形成能

-2.8125

eV/atom

校正后总能量

-272.7457

原始总能量

-255.8908

电子结构

间接带隙

3.8907

直接带隙

3.9770

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C12_71_spg15

分解产物

Th(PO3)4

计算时间

2023-05-02 08:13:56.086651

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: agm005252800).

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

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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 agm005252800
data_agm005252800
_cell_length_a     7.03490
_cell_length_b     7.03490
_cell_length_c     13.12426
_cell_angle_alpha  84.69250
_cell_angle_beta   84.69250
_cell_angle_gamma  80.34507
_cell_volume       635.60814
_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
  Th1 Th 0.70449 0.29551 0.75000 1.00000
  Th2 Th 0.29551 0.70449 0.25000 1.00000
  P1 P 0.43341 0.86336 0.98322 1.00000
  P2 P 0.13664 0.56659 0.51678 1.00000
  P3 P 0.56659 0.13664 0.01678 1.00000
  P4 P 0.86336 0.43341 0.48322 1.00000
  P5 P 0.17167 0.44823 0.74811 1.00000
  P6 P 0.55177 0.82833 0.75189 1.00000
  P7 P 0.82833 0.55177 0.25189 1.00000
  P8 P 0.44823 0.17167 0.24811 1.00000
  O1 O 0.35536 0.09646 0.98685 1.00000
  O2 O 0.90354 0.64464 0.51315 1.00000
  O3 O 0.64464 0.90354 0.01315 1.00000
  O4 O 0.09646 0.35536 0.48685 1.00000
  O5 O 0.10681 0.60138 0.81808 1.00000
  O6 O 0.39862 0.89319 0.68192 1.00000
  O7 O 0.89319 0.39862 0.18192 1.00000
  O8 O 0.60138 0.10681 0.31808 1.00000
  O9 O 0.43927 0.79745 0.87626 1.00000
  O10 O 0.20255 0.56073 0.62374 1.00000
  O11 O 0.56073 0.20255 0.12374 1.00000
  O12 O 0.79745 0.43927 0.37626 1.00000
  O13 O 0.66458 0.25840 0.93626 1.00000
  O14 O 0.74160 0.33542 0.56374 1.00000
  O15 O 0.33542 0.74160 0.06374 1.00000
  O16 O 0.25840 0.66458 0.43626 1.00000
  O17 O 0.37931 0.33546 0.75288 1.00000
  O18 O 0.66454 0.62069 0.74712 1.00000
  O19 O 0.62069 0.66454 0.24712 1.00000
  O20 O 0.33546 0.37931 0.25288 1.00000
  O21 O 0.02857 0.31002 0.73286 1.00000
  O22 O 0.68998 0.97143 0.76714 1.00000
  O23 O 0.97143 0.68998 0.26714 1.00000
  O24 O 0.31002 0.02857 0.23286 1.00000

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