NaZnH12(SeO7)2

Alexandria ALEX

Alex-ID: agm006313005 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

NaZnH12(SeO7)2

Alex-ID

agm006313005

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

697.42

Å³

晶胞参数 a

12.8068

晶胞参数 b

6.2013

晶胞参数 c

9.0590

α 角

75.78

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaZnH12(SeO7)2

2.00 · 3.3%

24.00 · 40.0%

4.00 · 6.7%

28.00 · 46.7%

能量与稳定性

凸包上方能量

0.0505

eV/atom

形成能

-1.3378

eV/atom

校正后总能量

-316.0113

原始总能量

-296.3472

电子结构

间接带隙

0.0000

直接带隙

0.0081

费米能级态密度

28.5744

总磁矩

2.3564

μB

其他信息

原型 ID

ABC2D12E14_0_spg4

分解产物

H18SeO12 ZnH2SeO5 Na3H(SeO4)2 ZnSeO5 H2O

计算时间

2024-11-14 22:34:21.906510

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: agm006313005).

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 agm006313005
data_agm006313005
_cell_length_a     12.80679
_cell_length_b     6.20133
_cell_length_c     9.05897
_cell_angle_alpha  75.78181
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       697.41644
_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 0.13431 0.33504 0.57746 1.00000
  Na2 Na 0.63431 0.66496 0.42254 1.00000
  Zn1 Zn 0.00065 0.00069 0.24108 1.00000
  Zn2 Zn 0.50065 0.99931 0.75892 1.00000
  H1 H 0.80963 0.94613 0.13355 1.00000
  H2 H 0.87150 0.34002 0.20306 1.00000
  H3 H 0.06241 0.67037 0.13283 1.00000
  H4 H 0.38105 0.94880 0.00938 1.00000
  H5 H 0.61472 0.89924 0.02509 1.00000
  H6 H 0.08098 0.32346 0.02023 1.00000
  H7 H 0.58098 0.67654 0.97977 1.00000
  H8 H 0.11472 0.10076 0.97491 1.00000
  H9 H 0.88105 0.05120 0.99062 1.00000
  H10 H 0.56241 0.32963 0.86717 1.00000
  H11 H 0.37150 0.65998 0.79694 1.00000
  H12 H 0.30963 0.05387 0.86645 1.00000
  H13 H 0.68982 0.95800 0.62454 1.00000
  H14 H 0.64012 0.33244 0.72525 1.00000
  H15 H 0.44214 0.66844 0.64712 1.00000
  H16 H 0.11116 0.91751 0.50140 1.00000
  H17 H 0.88175 0.89905 0.50317 1.00000
  H18 H 0.42197 0.32662 0.53551 1.00000
  H19 H 0.92197 0.67338 0.46449 1.00000
  H20 H 0.38175 0.10095 0.49683 1.00000
  H21 H 0.61116 0.08249 0.49860 1.00000
  H22 H 0.94214 0.33156 0.35288 1.00000
  H23 H 0.14012 0.66756 0.27475 1.00000
  H24 H 0.18982 0.04200 0.37546 1.00000
  Se1 Se 0.64764 0.26859 0.18136 1.00000
  Se2 Se 0.14764 0.73141 0.81864 1.00000
  Se3 Se 0.85293 0.27060 0.65494 1.00000
  Se4 Se 0.35293 0.72940 0.34506 1.00000
  O1 O 0.39737 0.74638 0.17040 1.00000
  O2 O 0.94269 0.30158 0.24938 1.00000
  O3 O 0.88103 0.94555 0.09320 1.00000
  O4 O 0.75754 0.41699 0.13781 1.00000
  O5 O 0.66495 0.99625 0.19291 1.00000
  O6 O 0.09884 0.16436 0.06235 1.00000
  O7 O 0.56178 0.38130 0.04404 1.00000
  O8 O 0.06178 0.61870 0.95596 1.00000
  O9 O 0.59884 0.83564 0.93765 1.00000
  O10 O 0.16495 0.00375 0.80709 1.00000
  O11 O 0.25754 0.58301 0.86219 1.00000
  O12 O 0.38103 0.05445 0.90680 1.00000
  O13 O 0.44269 0.69842 0.75062 1.00000
  O14 O 0.89737 0.25362 0.82960 1.00000
  O15 O 0.10566 0.69203 0.65146 1.00000
  O16 O 0.56752 0.29663 0.76490 1.00000
  O17 O 0.61713 0.94879 0.58679 1.00000
  O18 O 0.74558 0.43021 0.62018 1.00000
  O19 O 0.82350 0.01480 0.63531 1.00000
  O20 O 0.40180 0.16963 0.58127 1.00000
  O21 O 0.94600 0.38464 0.52778 1.00000
  O22 O 0.44600 0.61536 0.47222 1.00000
  O23 O 0.90180 0.83037 0.41873 1.00000
  O24 O 0.32350 0.98520 0.36469 1.00000
  O25 O 0.24558 0.56979 0.37982 1.00000
  O26 O 0.11713 0.05121 0.41321 1.00000
  O27 O 0.06752 0.70337 0.23510 1.00000
  O28 O 0.60566 0.30797 0.34854 1.00000

获取直接链接