ThP2(O3F)2

Alexandria ALEX

Alex-ID: agm034621483 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式

ThP2(O3F)2

Alex-ID

agm034621483

元素数

位点数

空间群

P-3m1 (#164)

晶系

trigonal

体积

196.14

Å³

晶胞参数 a

5.8661

晶胞参数 b

5.8661

晶胞参数 c

6.5815

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

ThP2(O3F)2

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-3.3405

eV/atom

校正后总能量

-87.5784

原始总能量

-83.3647

电子结构

间接带隙

5.1433

直接带隙

5.1504

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D6_1126_spg147

分解产物

Th(PO3)4 ThF4

计算时间

2024-09-13 12:46:04.666033

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: agm034621483).

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 agm034621483
data_agm034621483
_cell_length_a     5.86610
_cell_length_b     5.86610
_cell_length_c     6.58152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.13540
_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 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33333 0.66667 0.74342 1.00000
  P2 P 0.66667 0.33333 0.25658 1.00000
  O1 O 0.18881 0.37762 0.80624 1.00000
  O2 O 0.18881 0.81119 0.80624 1.00000
  O3 O 0.62238 0.81119 0.80624 1.00000
  O4 O 0.81119 0.62238 0.19376 1.00000
  O5 O 0.81119 0.18881 0.19376 1.00000
  O6 O 0.37762 0.18881 0.19376 1.00000
  F1 F 0.33333 0.66667 0.50435 1.00000
  F2 F 0.66667 0.33333 0.49565 1.00000

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