PbWO4

Alexandria ALEX

Alex-ID: agm005244446 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

PbWO4

Alex-ID

agm005244446

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

357.13

Å³

晶胞参数 a

5.8499

晶胞参数 b

7.9325

晶胞参数 c

7.9729

α 角

74.86

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

0.0362

eV/atom

形成能

-2.0090

eV/atom

校正后总能量

-194.1936

原始总能量

-165.5530

电子结构

间接带隙

1.8610

直接带隙

1.9367

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3314_spg63

分解产物

PbWO4

计算时间

2023-05-10 01:33:02.112019

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: agm005244446).

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 agm005244446
data_agm005244446
_cell_length_a     5.84992
_cell_length_b     7.93245
_cell_length_c     7.97293
_cell_angle_alpha  74.85783
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.13198
_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 0.74992 0.63070 0.58577 1.00000
  Pb2 Pb 0.75008 0.63070 0.08577 1.00000
  Pb3 Pb 0.24992 0.36930 0.91423 1.00000
  Pb4 Pb 0.25008 0.36930 0.41423 1.00000
  W1 W 0.24989 0.82891 0.27346 1.00000
  W2 W 0.25011 0.82891 0.77346 1.00000
  W3 W 0.74989 0.17109 0.22654 1.00000
  W4 W 0.75011 0.17109 0.72654 1.00000
  O1 O 0.75104 0.16348 0.96210 1.00000
  O2 O 0.02754 0.64588 0.33868 1.00000
  O3 O 0.47289 0.64627 0.33767 1.00000
  O4 O 0.47246 0.64588 0.83868 1.00000
  O5 O 0.74896 0.16348 0.46210 1.00000
  O6 O 0.49948 0.00037 0.24937 1.00000
  O7 O 0.97289 0.35373 0.16233 1.00000
  O8 O 0.24896 0.83652 0.03790 1.00000
  O9 O 0.25104 0.83652 0.53790 1.00000
  O10 O 0.99948 0.99963 0.25063 1.00000
  O11 O 0.50052 0.99963 0.75063 1.00000
  O12 O 0.52754 0.35412 0.16132 1.00000
  O13 O 0.02711 0.64627 0.83767 1.00000
  O14 O 0.00052 0.00037 0.74937 1.00000
  O15 O 0.97246 0.35412 0.66132 1.00000
  O16 O 0.52711 0.35373 0.66233 1.00000

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