ZrNp3O7

Alexandria ALEX

Alex-ID: agm012948870 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

ZrNp3O7

Alex-ID

agm012948870

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

313.76

Å³

晶胞参数 a

6.5858

晶胞参数 b

6.5645

晶胞参数 c

7.6999

α 角

107.11

β 角

89.97

γ 角

99.10

组成

元素组成（原子分数）

组成信息

化学式

ZrNp3O7

2.00 · 9.1%

6.00 · 27.3%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0651

eV/atom

形成能

-3.4360

eV/atom

校正后总能量

-239.7484

原始总能量

-229.9164

电子结构

间接带隙

0.0000

直接带隙

0.0039

费米能级态密度

51.7921

总磁矩

-7.3233

μB

其他信息

原型 ID

AB3C7_25_spg2

分解产物

Np7O12 Np ZrO2

计算时间

2024-07-12 22:53:08.358720

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: agm012948870).

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 agm012948870
data_agm012948870
_cell_length_a     6.58580
_cell_length_b     6.56446
_cell_length_c     7.69991
_cell_angle_alpha  107.11450
_cell_angle_beta   89.96896
_cell_angle_gamma  99.10151
_cell_volume       313.76495
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.74644 0.47133 0.11356 1.00000
  Np2 Np 0.75370 0.49158 0.61757 1.00000
  Np3 Np 0.53204 0.99254 0.74435 1.00000
  Np4 Np 0.46796 0.00746 0.25565 1.00000
  Np5 Np 0.24630 0.50842 0.38243 1.00000
  Np6 Np 0.25356 0.52867 0.88644 1.00000
  O1 O 0.70379 0.09332 0.49508 1.00000
  O2 O 0.92441 0.65619 0.94461 1.00000
  O3 O 0.70149 0.08321 0.05136 1.00000
  O4 O 0.92442 0.64447 0.38382 1.00000
  O5 O 0.87927 0.90997 0.72625 1.00000
  O6 O 0.54994 0.35207 0.83675 1.00000
  O7 O 0.54138 0.36590 0.34276 1.00000
  O8 O 0.45862 0.63410 0.65724 1.00000
  O9 O 0.45006 0.64793 0.16325 1.00000
  O10 O 0.12073 0.09003 0.27375 1.00000
  O11 O 0.07558 0.35553 0.61618 1.00000
  O12 O 0.29851 0.91679 0.94864 1.00000
  O13 O 0.07559 0.34381 0.05539 1.00000
  O14 O 0.29621 0.90668 0.50492 1.00000

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