Na2H4Se2O7

Alexandria ALEX

Alex-ID: agm006373232 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2H4Se2O7

Alex-ID

agm006373232

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

423.48

Å³

晶胞参数 a

5.6433

晶胞参数 b

6.4086

晶胞参数 c

11.8881

α 角

93.77

β 角

93.98

γ 角

98.02

组成

元素组成（原子分数）

组成信息

化学式

Na2H4Se2O7

4.00 · 13.3%

8.00 · 26.7%

4.00 · 13.3%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-1.5200

eV/atom

校正后总能量

-160.1721

原始总能量

-150.3400

电子结构

间接带隙

3.6048

直接带隙

3.7053

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C4D7_0_spg2

分解产物

NaHSeO3 H2O

计算时间

2024-11-14 22:35:06.402513

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: agm006373232).

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 agm006373232
data_agm006373232
_cell_length_a     5.64334
_cell_length_b     6.40861
_cell_length_c     11.88809
_cell_angle_alpha  93.76524
_cell_angle_beta   93.97641
_cell_angle_gamma  98.01545
_cell_volume       423.48140
_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 0.38965 0.72853 0.95586 1.00000
  Na2 Na 0.61035 0.27147 0.04414 1.00000
  Na3 Na 0.88357 0.72500 0.44051 1.00000
  Na4 Na 0.11643 0.27500 0.55949 1.00000
  H1 H 0.42186 0.60602 0.19227 1.00000
  H2 H 0.57814 0.39398 0.80773 1.00000
  H3 H 0.77146 0.57856 0.86475 1.00000
  H4 H 0.22854 0.42144 0.13525 1.00000
  H5 H 0.94727 0.64383 0.68917 1.00000
  H6 H 0.05273 0.35617 0.31083 1.00000
  H7 H 0.25730 0.53270 0.36731 1.00000
  H8 H 0.74270 0.46730 0.63269 1.00000
  Se1 Se 0.02010 0.98407 0.14230 1.00000
  Se2 Se 0.97990 0.01593 0.85770 1.00000
  Se3 Se 0.59685 0.03235 0.63203 1.00000
  Se4 Se 0.40315 0.96765 0.36797 1.00000
  O1 O 0.71580 0.99593 0.91864 1.00000
  O2 O 0.28420 0.00407 0.08136 1.00000
  O3 O 0.25985 0.94135 0.48925 1.00000
  O4 O 0.74015 0.05865 0.51075 1.00000
  O5 O 0.09370 0.90695 0.28362 1.00000
  O6 O 0.90630 0.09305 0.71638 1.00000
  O7 O 0.02889 0.75940 0.83378 1.00000
  O8 O 0.97111 0.24060 0.16622 1.00000
  O9 O 0.49419 0.72975 0.33653 1.00000
  O10 O 0.50581 0.27025 0.66347 1.00000
  O11 O 0.88602 0.56587 0.61577 1.00000
  O12 O 0.11398 0.43413 0.38423 1.00000
  O13 O 0.37438 0.51895 0.11993 1.00000
  O14 O 0.62562 0.48105 0.88007 1.00000

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