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Na3HO2

Alexandria ALEX

Alex-ID: agm005696423 · 空间群: Ima2 (#46)

基础信息

化学式
Na3HO2
Alex-ID
agm005696423
元素数
3
位点数
12
空间群
Ima2 (#46)
晶系
orthorhombic
体积
174.51
ų
晶胞参数 a
5.9075
Å
晶胞参数 b
6.6600
Å
晶胞参数 c
6.6599
Å
α 角
49.78
°
β 角
63.66
°
γ 角
63.66
°

组成

元素组成(原子分数)
组成信息
化学式
Na3HO2
Na
6.00 · 50.0%
H
2.00 · 16.7%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-1.4802
eV/atom
校正后总能量
-51.9891
eV
原始总能量
-49.1799
eV

电子结构

间接带隙
1.2916
eV
直接带隙
1.3434
eV
费米能级态密度
-0.0024
总磁矩
0.1432
μB

其他信息

原型 ID

AB2C3_142_spg12

分解产物

Na2O NaHO

计算时间

2023-07-10 11:56:51.953336

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: agm005696423).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005696423
data_agm005696423
_cell_length_a     5.90750
_cell_length_b     6.66002
_cell_length_c     6.65993
_cell_angle_alpha  49.77688
_cell_angle_beta   63.66128
_cell_angle_gamma  63.66181
_cell_volume       174.50564
_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 0.73225 0.51774 0.51816 1.00000
  Na2 Na 0.23223 0.51814 0.51776 1.00000
  Na3 Na 0.96952 0.78114 0.78008 1.00000
  Na4 Na 0.53078 0.21742 0.21903 1.00000
  Na5 Na 0.03081 0.21904 0.21740 1.00000
  Na6 Na 0.46952 0.78009 0.78114 1.00000
  H1 H 0.55108 0.78946 0.10932 1.00000
  H2 H 0.05110 0.10931 0.78947 1.00000
  O1 O 0.61933 0.60262 0.15934 1.00000
  O2 O 0.84704 0.86400 0.44170 1.00000
  O3 O 0.11930 0.15933 0.60264 1.00000
  O4 O 0.34706 0.44171 0.86397 1.00000
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