Na2NiH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006293304 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2NiH4(SeO4)2

Alex-ID

agm006293304

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

203.97

Å³

晶胞参数 a

5.5008

晶胞参数 b

6.8260

晶胞参数 c

6.3716

α 角

87.47

β 角

82.51

γ 角

119.90

组成

元素组成（原子分数）

组成信息

化学式

Na2NiH4(SeO4)2

2.00 · 11.8%

1.00 · 5.9%

4.00 · 23.5%

2.00 · 11.8%

8.00 · 47.1%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-1.4532

eV/atom

校正后总能量

-92.7328

原始总能量

-84.9504

电子结构

间接带隙

4.0785

直接带隙

4.1549

费米能级态密度

0.0000

总磁矩

2.0007

μB

其他信息

原型 ID

AB2C2D4E8_21_spg2

分解产物

NaNi2HSe2O7 NaHSeO3 Na2SeO3 H2O

计算时间

2024-02-21 12:22:02

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: agm006293304).

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 agm006293304
data_agm006293304
_cell_length_a     5.50079
_cell_length_b     6.82601
_cell_length_c     6.37157
_cell_angle_alpha  87.46677
_cell_angle_beta   82.51048
_cell_angle_gamma  119.89526
_cell_volume       203.97374
_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 0.80312 0.99340 0.74463 1.00000
  Na2 Na 0.19688 0.00660 0.25537 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.76914 0.71167 0.09122 1.00000
  H2 H 0.23086 0.28833 0.90878 1.00000
  H3 H 0.66661 0.86042 0.20197 1.00000
  H4 H 0.33339 0.13958 0.79803 1.00000
  Se1 Se 0.94681 0.36380 0.25906 1.00000
  Se2 Se 0.05319 0.63620 0.74094 1.00000
  O1 O 0.59792 0.26752 0.37015 1.00000
  O2 O 0.40208 0.73248 0.62985 1.00000
  O3 O 0.90856 0.15862 0.09296 1.00000
  O4 O 0.09144 0.84138 0.90704 1.00000
  O5 O 0.07588 0.28375 0.46202 1.00000
  O6 O 0.92412 0.71625 0.53798 1.00000
  O7 O 0.60847 0.69729 0.19775 1.00000
  O8 O 0.39153 0.30271 0.80225 1.00000

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