TbPb(WO4)2

Alexandria ALEX

Alex-ID: agm067958321 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

TbPb(WO4)2

Alex-ID

agm067958321

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

331.59

Å³

晶胞参数 a

7.6463

晶胞参数 b

7.6463

晶胞参数 c

7.5220

α 角

61.68

β 角

118.32

γ 角

92.65

组成

元素组成（原子分数）

组成信息

化学式

TbPb(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0534

eV/atom

形成能

-2.4630

eV/atom

校正后总能量

-206.9384

原始总能量

-178.2978

电子结构

间接带隙

0.0000

直接带隙

0.0987

费米能级态密度

3.1733

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D8_2_spg15

分解产物

PbWO4 Tb2WO6 WO2

计算时间

2024-12-01 07:45:08.164785

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: agm067958321).

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 agm067958321
data_agm067958321
_cell_length_a     7.64627
_cell_length_b     7.64627
_cell_length_c     7.52200
_cell_angle_alpha  61.67718
_cell_angle_beta   118.32282
_cell_angle_gamma  92.65149
_cell_volume       331.58765
_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
  Tb1 Tb 0.22536 0.22536 0.75000 1.00000
  Tb2 Tb 0.77464 0.77464 0.25000 1.00000
  Pb1 Pb 0.75117 0.75117 0.75000 1.00000
  Pb2 Pb 0.24883 0.24883 0.25000 1.00000
  W1 W 0.69677 0.29140 0.71625 1.00000
  W2 W 0.30323 0.70860 0.28375 1.00000
  W3 W 0.29140 0.69677 0.78375 1.00000
  W4 W 0.70860 0.30323 0.21625 1.00000
  O1 O 0.76733 0.37698 0.95656 1.00000
  O2 O 0.23267 0.62302 0.04344 1.00000
  O3 O 0.37698 0.76733 0.54344 1.00000
  O4 O 0.62302 0.23267 0.45656 1.00000
  O5 O 0.06389 0.62270 0.61822 1.00000
  O6 O 0.93611 0.37730 0.38178 1.00000
  O7 O 0.62270 0.06389 0.88178 1.00000
  O8 O 0.37730 0.93611 0.11822 1.00000
  O9 O 0.36106 0.40811 0.51653 1.00000
  O10 O 0.63894 0.59189 0.48347 1.00000
  O11 O 0.40811 0.36106 0.98347 1.00000
  O12 O 0.59189 0.63894 0.01653 1.00000
  O13 O 0.97461 0.22476 0.83304 1.00000
  O14 O 0.02539 0.77524 0.16696 1.00000
  O15 O 0.22476 0.97461 0.66696 1.00000
  O16 O 0.77524 0.02539 0.33304 1.00000

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