ZrPbO5

Alexandria ALEX

Alex-ID: agm005265834 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZrPbO5

Alex-ID

agm005265834

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

380.33

Å³

晶胞参数 a

6.5294

晶胞参数 b

7.9406

晶胞参数 c

7.6768

α 角

88.67

β 角

91.28

γ 角

107.08

组成

元素组成（原子分数）

组成信息

化学式

ZrPbO5

4.00 · 14.3%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1665

eV/atom

形成能

-2.0278

eV/atom

校正后总能量

-204.9694

原始总能量

-190.9235

电子结构

间接带隙

0.1711

直接带隙

0.1839

费米能级态密度

3.5098

总磁矩

2.0792

μB

其他信息

原型 ID

ABC5_1446_spg1

分解产物

PbO2 O2 ZrO2

计算时间

2023-05-12 07:52:57.062530

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: agm005265834).

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 agm005265834
data_agm005265834
_cell_length_a     6.52945
_cell_length_b     7.94065
_cell_length_c     7.67676
_cell_angle_alpha  88.66600
_cell_angle_beta   91.28495
_cell_angle_gamma  107.07500
_cell_volume       380.32669
_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
  Zr1 Zr 0.70416 0.61472 0.25802 1.00000
  Zr2 Zr 0.73273 0.63456 0.78963 1.00000
  Zr3 Zr 0.76352 0.07379 0.32281 1.00000
  Zr4 Zr 0.80818 0.13861 0.77994 1.00000
  Pb1 Pb 0.22172 0.47727 0.98105 1.00000
  Pb2 Pb 0.19147 0.94915 0.06280 1.00000
  Pb3 Pb 0.32306 0.17799 0.44624 1.00000
  Pb4 Pb 0.14398 0.52706 0.52506 1.00000
  O1 O 0.05057 0.00636 0.29892 1.00000
  O2 O 0.00131 0.49556 0.24051 1.00000
  O3 O 0.80103 0.89522 0.73044 1.00000
  O4 O 0.93536 0.44869 0.80908 1.00000
  O5 O 0.39242 0.44938 0.35293 1.00000
  O6 O 0.11541 0.18286 0.93223 1.00000
  O7 O 0.33631 0.74373 0.05477 1.00000
  O8 O 0.23861 0.87390 0.59810 1.00000
  O9 O 0.55487 0.49298 0.01643 1.00000
  O10 O 0.46478 0.09985 0.21902 1.00000
  O11 O 0.39632 0.54128 0.71942 1.00000
  O12 O 0.42895 0.04246 0.81647 1.00000
  O13 O 0.62149 0.81747 0.35160 1.00000
  O14 O 0.38571 0.88276 0.72473 1.00000
  O15 O 0.63218 0.17288 0.54619 1.00000
  O16 O 0.78362 0.10829 0.04675 1.00000
  O17 O 0.88286 0.74223 0.02986 1.00000
  O18 O 0.84762 0.61117 0.52529 1.00000
  O19 O 0.79789 0.36936 0.26313 1.00000
  O20 O 0.02987 0.22641 0.54556 1.00000

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