NaV3ZnSe4(SO12)2

Alexandria ALEX

Alex-ID: agm010318663 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaV3ZnSe4(SO12)2

Alex-ID

agm010318663

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

499.90

Å³

晶胞参数 a

8.6309

晶胞参数 b

8.6234

晶胞参数 c

9.1821

α 角

89.76

β 角

117.64

γ 角

120.11

组成

元素组成（原子分数）

组成信息

化学式

NaV3ZnSe4(SO12)2

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

4.00 · 11.4%

2.00 · 5.7%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0575

eV/atom

形成能

-1.7368

eV/atom

校正后总能量

-231.9567

原始总能量

-208.7288

电子结构

间接带隙

1.8166

直接带隙

1.8166

费米能级态密度

0.0000

总磁矩

6.0000

μB

其他信息

原型 ID

ABC2D3E4F24_1_spg1

分解产物

Na2Se2O7 SO12 Na2S2O7 ZnSO4 SeO2 V2Se2O9

计算时间

2024-12-24 17:52:06

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: agm010318663).

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 agm010318663
data_agm010318663
_cell_length_a     8.63086
_cell_length_b     8.62339
_cell_length_c     9.18212
_cell_angle_alpha  89.75727
_cell_angle_beta   117.64248
_cell_angle_gamma  120.10768
_cell_volume       499.89756
_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 0.00521 0.50659 0.50236 1.00000
  V1 V 0.29328 0.63526 0.94600 1.00000
  V2 V 0.71182 0.35428 0.06963 1.00000
  V3 V 0.30079 0.13515 0.44257 1.00000
  Zn1 Zn 0.68795 0.83393 0.54968 1.00000
  Se1 Se 0.21446 0.95556 0.75277 1.00000
  Se2 Se 0.78784 0.23912 0.75185 1.00000
  Se3 Se 0.49355 0.52332 0.74593 1.00000
  Se4 Se 0.78894 0.03255 0.25634 1.00000
  S1 S 0.50556 0.45771 0.25389 1.00000
  S2 S 0.21339 0.73854 0.25929 1.00000
  O1 O 0.20521 0.69629 0.09840 1.00000
  O2 O 0.58311 0.87190 0.06351 1.00000
  O3 O 0.02320 0.98395 0.70196 1.00000
  O4 O 0.27973 0.97109 0.60305 1.00000
  O5 O 0.27739 0.93674 0.29686 1.00000
  O6 O 0.66300 0.64019 0.38844 1.00000
  O7 O 0.37888 0.47601 0.08506 1.00000
  O8 O 0.14420 0.73758 0.76822 1.00000
  O9 O 0.35402 0.31689 0.29614 1.00000
  O10 O 0.99912 0.61210 0.23407 1.00000
  O11 O 0.62812 0.38892 0.23851 1.00000
  O12 O 0.35955 0.70937 0.40365 1.00000
  O13 O 0.62175 0.27662 0.59065 1.00000
  O14 O 0.35842 0.60602 0.75555 1.00000
  O15 O 0.01942 0.38632 0.76580 1.00000
  O16 O 0.67673 0.66631 0.70717 1.00000
  O17 O 0.86140 0.25126 0.24220 1.00000
  O18 O 0.62407 0.50746 0.94273 1.00000
  O19 O 0.30627 0.31155 0.59563 1.00000
  O20 O 0.71928 0.02078 0.72462 1.00000
  O21 O 0.73259 0.01863 0.40730 1.00000
  O22 O 0.97906 0.00078 0.29646 1.00000
  O23 O 0.42424 0.10881 0.94438 1.00000
  O24 O 0.82778 0.31903 0.93975 1.00000

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