Na5H7(Se2O9)2

Alexandria ALEX

Alex-ID: agm005222852 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na5H7(Se2O9)2

Alex-ID

agm005222852

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

431.48

Å³

晶胞参数 a

6.1069

晶胞参数 b

7.3887

晶胞参数 c

10.1014

α 角

101.39

β 角

98.23

γ 角

100.62

组成

元素组成（原子分数）

组成信息

化学式

Na5H7(Se2O9)2

5.00 · 14.7%

7.00 · 20.6%

4.00 · 11.8%

18.00 · 52.9%

能量与稳定性

凸包上方能量

0.0226

eV/atom

形成能

-1.4999

eV/atom

校正后总能量

-183.4807

原始总能量

-170.8395

电子结构

间接带隙

3.2481

直接带隙

3.2566

费米能级态密度

0.0000

总磁矩

0.2249

μB

其他信息

原型 ID

A4B5C7D18_3_spg1

分解产物

Na3H(SeO4)2 NaHSeO4 H18SeO12

计算时间

2022-12-13 08:15:09.873932

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: agm005222852).

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 agm005222852
data_agm005222852
_cell_length_a     6.10691
_cell_length_b     7.38866
_cell_length_c     10.10136
_cell_angle_alpha  101.39063
_cell_angle_beta   98.22968
_cell_angle_gamma  100.61504
_cell_volume       431.47879
_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 0.83305 0.27310 0.31076 1.00000
  Na2 Na 0.16053 0.74580 0.68649 1.00000
  Na3 Na 0.52231 0.01815 0.52759 1.00000
  Na4 Na 0.36993 0.80098 0.09264 1.00000
  Na5 Na 0.65251 0.18258 0.91521 1.00000
  H1 H 0.35430 0.60724 0.44210 1.00000
  H2 H 0.64129 0.40198 0.55287 1.00000
  H3 H 0.03653 0.97636 0.19381 1.00000
  H4 H 0.00661 0.95659 0.97650 1.00000
  H5 H 0.54363 0.66996 0.57777 1.00000
  H6 H 0.45213 0.33124 0.41681 1.00000
  H7 H 0.21439 0.43702 0.88586 1.00000
  Se1 Se 0.24986 0.29771 0.13510 1.00000
  Se2 Se 0.74260 0.68227 0.85577 1.00000
  Se3 Se 0.09804 0.21400 0.67965 1.00000
  Se4 Se 0.86342 0.78413 0.32053 1.00000
  O1 O 0.24717 0.46263 0.04429 1.00000
  O2 O 0.72096 0.51023 0.93532 1.00000
  O3 O 0.29822 0.09753 0.72082 1.00000
  O4 O 0.67190 0.91177 0.28823 1.00000
  O5 O 0.45064 0.17562 0.11052 1.00000
  O6 O 0.56505 0.82448 0.88843 1.00000
  O7 O 0.99503 0.13406 0.08508 1.00000
  O8 O 0.02096 0.82792 0.91833 1.00000
  O9 O 0.25342 0.39084 0.30013 1.00000
  O10 O 0.75266 0.61729 0.68929 1.00000
  O11 O 0.85216 0.12494 0.71895 1.00000
  O12 O 0.09334 0.88450 0.24475 1.00000
  O13 O 0.08194 0.25576 0.52532 1.00000
  O14 O 0.96918 0.82151 0.48475 1.00000
  O15 O 0.41143 0.70506 0.52810 1.00000
  O16 O 0.58695 0.30139 0.46836 1.00000
  O17 O 0.19530 0.44632 0.78460 1.00000
  O18 O 0.78255 0.55903 0.24425 1.00000

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