ZrP2O7

Alexandria ALEX

Alex-ID: agm012725895 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

ZrP2O7

Alex-ID

agm012725895

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

309.11

Å³

晶胞参数 a

5.1404

晶胞参数 b

8.5807

晶胞参数 c

7.2623

α 角

90.00

β 角

105.21

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

ZrP2O7

2.00 · 10.0%

4.00 · 20.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.0073

eV/atom

形成能

-3.1016

eV/atom

校正后总能量

-170.1818

原始总能量

-160.3498

电子结构

间接带隙

4.4846

直接带隙

4.5533

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_8_spg4

分解产物

ZrP2O7

计算时间

2024-12-20 04:49:20

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: agm012725895).

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 agm012725895
data_agm012725895
_cell_length_a     5.14044
_cell_length_b     8.58073
_cell_length_c     7.26229
_cell_angle_alpha  90.00000
_cell_angle_beta   105.21148
_cell_angle_gamma  90.00000
_cell_volume       309.10733
_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 0.70296 0.45127 0.22839 1.00000
  Zr2 Zr 0.29704 0.95127 0.77161 1.00000
  P1 P 0.89055 0.13817 0.00703 1.00000
  P2 P 0.76128 0.71088 0.61793 1.00000
  P3 P 0.23872 0.21088 0.38207 1.00000
  P4 P 0.10945 0.63817 0.99297 1.00000
  O1 O 0.48091 0.27382 0.32121 1.00000
  O2 O 0.67569 0.60618 0.44258 1.00000
  O3 O 0.65845 0.02125 0.96147 1.00000
  O4 O 0.78865 0.30443 0.01823 1.00000
  O5 O 0.92905 0.62197 0.12882 1.00000
  O6 O 0.04775 0.34198 0.40535 1.00000
  O7 O 0.07267 0.09395 0.21807 1.00000
  O8 O 0.92733 0.59395 0.78193 1.00000
  O9 O 0.95225 0.84198 0.59465 1.00000
  O10 O 0.07095 0.12197 0.87118 1.00000
  O11 O 0.21135 0.80443 0.98177 1.00000
  O12 O 0.34155 0.52125 0.03853 1.00000
  O13 O 0.32431 0.10618 0.55742 1.00000
  O14 O 0.51909 0.77382 0.67879 1.00000

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