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NaReSnH6

Alexandria ALEX

Alex-ID: agm007008395 · 空间群: P1 (#1)

基础信息

化学式
NaReSnH6
Alex-ID
agm007008395
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
127.30
ų
晶胞参数 a
5.5068
Å
晶胞参数 b
5.0589
Å
晶胞参数 c
5.7120
Å
α 角
77.85
°
β 角
118.05
°
γ 角
114.96
°

组成

元素组成(原子分数)
组成信息
化学式
NaReSnH6
Na
1.00 · 11.1%
Re
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0602
eV/atom
形成能
-0.0942
eV/atom
校正后总能量
-38.0564
eV
原始总能量
-38.0564
eV

电子结构

间接带隙
1.6727
eV
直接带隙
1.9262
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_232_spg5

分解产物

Re8H H2 Na3ReH8 SnH2

计算时间

2024-01-28 04:10:10.537367

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: agm007008395).

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 agm007008395
data_agm007008395
_cell_length_a     5.50679
_cell_length_b     5.05890
_cell_length_c     5.71196
_cell_angle_alpha  77.85422
_cell_angle_beta   118.05297
_cell_angle_gamma  114.95849
_cell_volume       127.30192
_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 0.80971 0.50067 0.62701 1.00000
  Re1 Re 0.14015 0.49990 0.27966 1.00000
  Sn1 Sn 0.10243 0.00140 0.19992 1.00000
  H1 H 0.50384 0.72821 0.36018 1.00000
  H2 H 0.86598 0.26791 0.37513 1.00000
  H3 H 0.79326 0.43684 0.02738 1.00000
  H4 H 0.30156 0.31180 0.55735 1.00000
  H5 H 0.22740 0.56612 0.01759 1.00000
  H6 H 0.25600 0.68723 0.55597 1.00000
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