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NaInH6Os

Alexandria ALEX

Alex-ID: agm007669628 · 空间群: R3m (#160)

基础信息

化学式
NaInH6Os
Alex-ID
agm007669628
元素数
4
位点数
9
空间群
R3m (#160)
晶系
trigonal
体积
93.15
ų
晶胞参数 a
4.7676
Å
晶胞参数 b
4.7676
Å
晶胞参数 c
5.4595
Å
α 角
64.36
°
β 角
115.64
°
γ 角
119.92
°

组成

元素组成(原子分数)
组成信息
化学式
NaInH6Os
Na
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-0.1777
eV/atom
校正后总能量
-36.3560
eV
原始总能量
-36.3560
eV

电子结构

间接带隙
2.6684
eV
直接带隙
2.7816
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_59_spg216

分解产物

InH6Os Na2H8Os Os In

计算时间

2024-12-05 06:58:04

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: agm007669628).

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 agm007669628
data_agm007669628
_cell_length_a     4.76755
_cell_length_b     4.76755
_cell_length_c     5.45950
_cell_angle_alpha  64.36449
_cell_angle_beta   115.63551
_cell_angle_gamma  119.92481
_cell_volume       93.15411
_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 0.32159 0.67841 0.63727 1.00000
  In1 In 0.85279 0.14721 0.22734 1.00000
  H1 H 0.76776 0.65963 0.54716 1.00000
  H2 H 0.34037 0.23224 0.54716 1.00000
  H3 H 0.30209 0.20508 0.06817 1.00000
  H4 H 0.30178 0.69822 0.07322 1.00000
  H5 H 0.79492 0.69791 0.06817 1.00000
  H6 H 0.76736 0.23264 0.54623 1.00000
  Os1 Os 0.53758 0.46242 0.28328 1.00000
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