NaNiHSeO5

Alexandria ALEX

Alex-ID: agm006341853 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

NaNiHSeO5

Alex-ID

agm006341853

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

249.17

Å³

晶胞参数 a

4.6606

晶胞参数 b

6.2335

晶胞参数 c

8.7647

α 角

90.00

β 角

101.88

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaNiHSeO5

2.00 · 11.1%

10.00 · 55.6%

能量与稳定性

凸包上方能量

0.0112

eV/atom

形成能

-1.3899

eV/atom

校正后总能量

-102.2676

原始总能量

-90.9167

电子结构

间接带隙

2.3643

直接带隙

2.3645

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

ABCDE5_4_spg11

分解产物

NiO NaNi2H3(SeO5)2 Na2SeO4

计算时间

2025-01-20 23:55:01

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: agm006341853).

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

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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 agm006341853
data_agm006341853
_cell_length_a     4.66055
_cell_length_b     6.23349
_cell_length_c     8.76474
_cell_angle_alpha  90.00000
_cell_angle_beta   101.88288
_cell_angle_gamma  90.00000
_cell_volume       249.17215
_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 0.20165 0.25000 0.84549 1.00000
  Na2 Na 0.79835 0.75000 0.15451 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.66018 0.25000 0.60985 1.00000
  H2 H 0.33982 0.75000 0.39015 1.00000
  Se1 Se 0.56520 0.75000 0.72535 1.00000
  Se2 Se 0.43480 0.25000 0.27465 1.00000
  O1 O 0.75704 0.75000 0.57997 1.00000
  O2 O 0.87093 0.25000 0.61394 1.00000
  O3 O 0.35454 0.52900 0.70160 1.00000
  O4 O 0.35454 0.97100 0.70160 1.00000
  O5 O 0.78935 0.75000 0.89741 1.00000
  O6 O 0.21065 0.25000 0.10259 1.00000
  O7 O 0.64546 0.02900 0.29840 1.00000
  O8 O 0.64546 0.47100 0.29840 1.00000
  O9 O 0.12907 0.75000 0.38606 1.00000
  O10 O 0.24296 0.25000 0.42003 1.00000

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