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NaH2I3

Alexandria ALEX

Alex-ID: agm005679849 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NaH2I3
Alex-ID
agm005679849
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
418.44
ų
晶胞参数 a
6.2286
Å
晶胞参数 b
11.1733
Å
晶胞参数 c
11.1733
Å
α 角
147.44
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaH2I3
Na
2.00 · 16.7%
H
4.00 · 33.3%
I
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.4256
eV/atom
校正后总能量
-30.0051
eV
原始总能量
-30.0051
eV

电子结构

间接带隙
3.1432
eV
直接带隙
3.2526
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1784_spg36

分解产物

H6I I NaI

计算时间

2023-07-09 22:32:27.517971

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: agm005679849).

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 agm005679849
data_agm005679849
_cell_length_a     6.22860
_cell_length_b     11.17328
_cell_length_c     11.17328
_cell_angle_alpha  147.44391
_cell_angle_beta   90.00001
_cell_angle_gamma  89.99999
_cell_volume       418.44141
_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 0.18037 0.74990 0.74990 1.00000
  Na2 Na 0.68037 0.25010 0.25010 1.00000
  H1 H 0.37684 0.11326 0.78183 1.00000
  H2 H 0.87683 0.88674 0.21817 1.00000
  H3 H 0.37683 0.78183 0.11326 1.00000
  H4 H 0.87684 0.21817 0.88674 1.00000
  I1 I 0.18057 0.25056 0.25056 1.00000
  I2 I 0.68057 0.74944 0.74944 1.00000
  I3 I 0.68419 0.07040 0.40118 1.00000
  I4 I 0.68419 0.40118 0.07040 1.00000
  I5 I 0.18419 0.59882 0.92960 1.00000
  I6 I 0.18419 0.92960 0.59882 1.00000
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