PbWO4

Alexandria ALEX

Alex-ID: agm003232144 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

PbWO4

Alex-ID

agm003232144

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

383.03

Å³

晶胞参数 a

5.1466

晶胞参数 b

5.6491

晶胞参数 c

14.0816

α 角

69.32

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

PbWO4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.0452

eV/atom

校正后总能量

-195.0628

原始总能量

-166.4221

电子结构

间接带隙

2.9439

直接带隙

2.9755

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_21_spg14

分解产物

PbWO4

计算时间

2021-12-11 10:40:40.326254

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: agm003232144).

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 agm003232144
data_agm003232144
_cell_length_a     5.14660
_cell_length_b     5.64909
_cell_length_c     14.08160
_cell_angle_alpha  69.32229
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.02984
_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
  Pb1 Pb 0.72783 0.16511 0.34356 1.00000
  Pb2 Pb 0.22783 0.83489 0.15644 1.00000
  Pb3 Pb 0.27217 0.83489 0.65644 1.00000
  Pb4 Pb 0.77217 0.16511 0.84356 1.00000
  W1 W 0.25087 0.59326 0.42474 1.00000
  W2 W 0.75087 0.40674 0.07526 1.00000
  W3 W 0.74913 0.40674 0.57526 1.00000
  W4 W 0.24913 0.59326 0.92474 1.00000
  O1 O 0.55427 0.73025 0.46865 1.00000
  O2 O 0.05427 0.26975 0.03135 1.00000
  O3 O 0.44573 0.26975 0.53135 1.00000
  O4 O 0.94573 0.73025 0.96865 1.00000
  O5 O 0.94050 0.37502 0.44709 1.00000
  O6 O 0.44050 0.62498 0.05291 1.00000
  O7 O 0.05950 0.62498 0.55291 1.00000
  O8 O 0.55950 0.37502 0.94709 1.00000
  O9 O 0.12461 0.89769 0.34014 1.00000
  O10 O 0.62461 0.10231 0.15986 1.00000
  O11 O 0.87539 0.10231 0.65986 1.00000
  O12 O 0.37539 0.89769 0.84014 1.00000
  O13 O 0.38004 0.49942 0.32083 1.00000
  O14 O 0.88004 0.50058 0.17917 1.00000
  O15 O 0.61996 0.50058 0.67917 1.00000
  O16 O 0.11996 0.49942 0.82083 1.00000

获取直接链接