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NaH6Pt2S

Alexandria ALEX

Alex-ID: agm007706601 · 空间群: C2/c (#15)

基础信息

化学式
NaH6Pt2S
Alex-ID
agm007706601
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
239.45
ų
晶胞参数 a
8.2178
Å
晶胞参数 b
8.2178
Å
晶胞参数 c
5.1629
Å
α 角
58.87
°
β 角
58.87
°
γ 角
58.49
°

组成

元素组成(原子分数)
组成信息
化学式
NaH6Pt2S
Na
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%
S
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1426
eV/atom
形成能
-0.2274
eV/atom
校正后总能量
-78.6700
eV
原始总能量
-77.3431
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0618
eV
费米能级态密度
4.2078
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1167_spg15

分解产物

H3S H3Pt Na2H6Pt PtS

计算时间

2024-02-09 07:20:56

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: agm007706601).

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 agm007706601
data_agm007706601
_cell_length_a     8.21783
_cell_length_b     8.21783
_cell_length_c     5.16288
_cell_angle_alpha  58.87010
_cell_angle_beta   58.87010
_cell_angle_gamma  58.48694
_cell_volume       239.45169
_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 0.35848 0.64152 0.25000 1.00000
  Na2 Na 0.64152 0.35848 0.75000 1.00000
  H1 H 0.98468 0.52226 0.40472 1.00000
  H2 H 0.47774 0.01532 0.09528 1.00000
  H3 H 0.01532 0.47774 0.59528 1.00000
  H4 H 0.52226 0.98468 0.90472 1.00000
  H5 H 0.80411 0.85236 0.22053 1.00000
  H6 H 0.14764 0.19589 0.27947 1.00000
  H7 H 0.19589 0.14764 0.77947 1.00000
  H8 H 0.85236 0.80411 0.72053 1.00000
  H9 H 0.75330 0.62124 0.22498 1.00000
  H10 H 0.37876 0.24670 0.27502 1.00000
  H11 H 0.24670 0.37876 0.77502 1.00000
  H12 H 0.62124 0.75330 0.72498 1.00000
  Pt1 Pt 0.67375 0.95549 0.53737 1.00000
  Pt2 Pt 0.04451 0.32625 0.96263 1.00000
  Pt3 Pt 0.32625 0.04451 0.46263 1.00000
  Pt4 Pt 0.95549 0.67375 0.03737 1.00000
  S1 S 0.73205 0.26795 0.25000 1.00000
  S2 S 0.26795 0.73205 0.75000 1.00000
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