KNa3Np4(MoO10)2

Alexandria ALEX

Alex-ID: agm010849099 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

KNa3Np4(MoO10)2

Alex-ID

agm010849099

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

495.66

Å³

晶胞参数 a

6.6053

晶胞参数 b

6.9853

晶胞参数 c

11.2070

α 角

82.78

β 角

76.85

γ 角

81.45

组成

元素组成（原子分数）

组成信息

化学式

KNa3Np4(MoO10)2

1.00 · 3.3%

3.00 · 10.0%

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0119

eV/atom

形成能

-2.7841

eV/atom

校正后总能量

-261.1730

原始总能量

-240.0652

电子结构

间接带隙

0.0420

直接带隙

0.0434

费米能级态密度

17.6726

总磁矩

4.0007

μB

其他信息

原型 ID

AB2C3D4E20_0_spg2

分解产物

Na5Np5O18 K2Np2O7 Na2Mo2O7 NpO3 MoO2

计算时间

2025-02-26 17:45:39

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: agm010849099).

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 agm010849099
data_agm010849099
_cell_length_a     6.60530
_cell_length_b     6.98529
_cell_length_c     11.20702
_cell_angle_alpha  82.78321
_cell_angle_beta   76.84597
_cell_angle_gamma  81.44909
_cell_volume       495.65870
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Na1 Na 0.93143 0.04555 0.32501 1.00000
  Na2 Na 0.06857 0.95445 0.67499 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.50434 0.23766 0.56307 1.00000
  Np2 Np 0.49566 0.76234 0.43693 1.00000
  Np3 Np 0.45408 0.29857 0.24173 1.00000
  Np4 Np 0.54592 0.70143 0.75827 1.00000
  Mo1 Mo 0.37368 0.82677 0.09926 1.00000
  Mo2 Mo 0.62632 0.17323 0.90074 1.00000
  O1 O 0.53974 0.85237 0.93779 1.00000
  O2 O 0.46026 0.14763 0.06221 1.00000
  O3 O 0.52965 0.08438 0.38750 1.00000
  O4 O 0.47035 0.91562 0.61250 1.00000
  O5 O 0.79394 0.19667 0.52636 1.00000
  O6 O 0.20606 0.80333 0.47364 1.00000
  O7 O 0.21564 0.27288 0.60477 1.00000
  O8 O 0.78436 0.72712 0.39523 1.00000
  O9 O 0.49674 0.83648 0.22642 1.00000
  O10 O 0.50326 0.16352 0.77358 1.00000
  O11 O 0.17365 0.28012 0.29953 1.00000
  O12 O 0.82635 0.71988 0.70047 1.00000
  O13 O 0.53871 0.53519 0.60751 1.00000
  O14 O 0.46129 0.46481 0.39249 1.00000
  O15 O 0.73398 0.31454 0.18000 1.00000
  O16 O 0.26602 0.68546 0.82000 1.00000
  O17 O 0.34615 0.56908 0.11488 1.00000
  O18 O 0.65385 0.43092 0.88512 1.00000
  O19 O 0.11355 0.93690 0.12673 1.00000
  O20 O 0.88645 0.06310 0.87327 1.00000

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