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NaHI3

Alexandria ALEX

Alex-ID: agm003708024 · 空间群: P2_1/c (#14)

基础信息

化学式
NaHI3
Alex-ID
agm003708024
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
862.20
ų
晶胞参数 a
9.3851
Å
晶胞参数 b
8.4256
Å
晶胞参数 c
11.1497
Å
α 角
90.00
°
β 角
102.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaHI3
Na
4.00 · 20.0%
H
4.00 · 20.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0747
eV/atom
形成能
-0.4523
eV/atom
校正后总能量
-45.8835
eV
原始总能量
-45.8835
eV

电子结构

间接带隙
0.0035
eV
直接带隙
0.0035
eV
费米能级态密度
2.2030
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_6222_spg14

分解产物

H6I I NaI

计算时间

2022-05-04 11:33:20.135387

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: agm003708024).

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 agm003708024
data_agm003708024
_cell_length_a     9.38507
_cell_length_b     8.42560
_cell_length_c     11.14972
_cell_angle_alpha  90.00000
_cell_angle_beta   102.06251
_cell_angle_gamma  90.00000
_cell_volume       862.19527
_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 0.89745 0.55171 0.14237 1.00000
  Na2 Na 0.60255 0.05171 0.35763 1.00000
  Na3 Na 0.10255 0.44829 0.85763 1.00000
  Na4 Na 0.39745 0.94829 0.64237 1.00000
  H1 H 0.54004 0.78073 0.19053 1.00000
  H2 H 0.95996 0.28073 0.30947 1.00000
  H3 H 0.45996 0.21927 0.80947 1.00000
  H4 H 0.04004 0.71927 0.69053 1.00000
  I1 I 0.18717 0.64722 0.62708 1.00000
  I2 I 0.31283 0.14722 0.87292 1.00000
  I3 I 0.81283 0.35278 0.37292 1.00000
  I4 I 0.68717 0.85278 0.12708 1.00000
  I5 I 0.86908 0.76761 0.78355 1.00000
  I6 I 0.63092 0.26761 0.71645 1.00000
  I7 I 0.13092 0.23239 0.21645 1.00000
  I8 I 0.36908 0.73239 0.28355 1.00000
  I9 I 0.62431 0.75553 0.53207 1.00000
  I10 I 0.87569 0.25553 0.96793 1.00000
  I11 I 0.37569 0.24447 0.46793 1.00000
  I12 I 0.12431 0.74447 0.03207 1.00000
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