ThV2PbO8

Alexandria ALEX

Alex-ID: agm005269196 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ThV2PbO8

Alex-ID

agm005269196

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

355.71

Å³

晶胞参数 a

6.9946

晶胞参数 b

7.0830

晶胞参数 c

7.4187

α 角

88.74

β 角

87.32

γ 角

75.68

组成

元素组成（原子分数）

组成信息

化学式

ThV2PbO8

2.00 · 8.3%

4.00 · 16.7%

2.00 · 8.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0275

eV/atom

形成能

-2.7630

eV/atom

校正后总能量

-204.3789

原始总能量

-186.4142

电子结构

间接带隙

2.8420

直接带隙

2.9542

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_94_spg2

分解产物

ThV2PbO8

计算时间

2023-05-10 05:02:42.952595

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: agm005269196).

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 agm005269196
data_agm005269196
_cell_length_a     6.99460
_cell_length_b     7.08304
_cell_length_c     7.41872
_cell_angle_alpha  88.73542
_cell_angle_beta   87.32469
_cell_angle_gamma  75.67871
_cell_volume       355.71475
_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 0.07141 0.72810 0.13819 1.00000
  Th2 Th 0.92859 0.27190 0.86181 1.00000
  V1 V 0.11189 0.20044 0.34770 1.00000
  V2 V 0.60655 0.69853 0.16652 1.00000
  V3 V 0.88811 0.79956 0.65230 1.00000
  V4 V 0.39345 0.30147 0.83348 1.00000
  Pb1 Pb 0.60293 0.20967 0.35992 1.00000
  Pb2 Pb 0.39707 0.79033 0.64008 1.00000
  O1 O 0.60958 0.25237 0.95850 1.00000
  O2 O 0.05293 0.77769 0.46291 1.00000
  O3 O 0.39042 0.74763 0.04150 1.00000
  O4 O 0.94707 0.22231 0.53709 1.00000
  O5 O 0.01644 0.10715 0.15752 1.00000
  O6 O 0.54356 0.61436 0.36938 1.00000
  O7 O 0.98356 0.89285 0.84248 1.00000
  O8 O 0.45644 0.38564 0.63062 1.00000
  O9 O 0.33288 0.03921 0.39507 1.00000
  O10 O 0.81985 0.52640 0.08394 1.00000
  O11 O 0.66712 0.96079 0.60493 1.00000
  O12 O 0.18015 0.47360 0.91606 1.00000
  O13 O 0.17451 0.41409 0.28754 1.00000
  O14 O 0.72856 0.88280 0.19513 1.00000
  O15 O 0.82549 0.58591 0.71246 1.00000
  O16 O 0.27144 0.11720 0.80487 1.00000

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