Na2Np(MoO5)2

Alexandria ALEX

Alex-ID: agm019537896 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2Np(MoO5)2

Alex-ID

agm019537896

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

280.04

Å³

晶胞参数 a

5.7476

晶胞参数 b

5.9388

晶胞参数 c

8.7845

α 角

94.53

β 角

80.33

γ 角

108.61

组成

元素组成（原子分数）

组成信息

化学式

Na2Np(MoO5)2

2.00 · 13.3%

1.00 · 6.7%

2.00 · 13.3%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0524

eV/atom

形成能

-2.4130

eV/atom

校正后总能量

-123.0188

原始总能量

-108.9339

电子结构

间接带隙

0.2610

直接带隙

0.2620

费米能级态密度

3.5568

总磁矩

1.0002

μB

其他信息

原型 ID

AB2C2D10_125_spg2

分解产物

Na2Mo2O7 NpO3

计算时间

2024-10-09 17:01:54.942234

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: agm019537896).

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 agm019537896
data_agm019537896
_cell_length_a     5.74762
_cell_length_b     5.93879
_cell_length_c     8.78455
_cell_angle_alpha  94.53458
_cell_angle_beta   80.32754
_cell_angle_gamma  108.60584
_cell_volume       280.03556
_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
  Na1 Na 0.48444 0.82911 0.31028 1.00000
  Na2 Na 0.51556 0.17089 0.68972 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.91987 0.84055 0.64699 1.00000
  Mo2 Mo 0.08013 0.15945 0.35301 1.00000
  O1 O 0.74506 0.54933 0.60844 1.00000
  O2 O 0.76522 0.73578 0.08003 1.00000
  O3 O 0.76550 0.98916 0.80829 1.00000
  O4 O 0.12434 0.81324 0.78371 1.00000
  O5 O 0.21152 0.98725 0.49887 1.00000
  O6 O 0.87566 0.18676 0.21629 1.00000
  O7 O 0.23478 0.26422 0.91997 1.00000
  O8 O 0.78848 0.01275 0.50113 1.00000
  O9 O 0.25494 0.45067 0.39156 1.00000
  O10 O 0.23450 0.01084 0.19171 1.00000

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