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NaH6PtS2

Alexandria ALEX

Alex-ID: agm007697116 · 空间群: P1 (#1)

基础信息

化学式
NaH6PtS2
Alex-ID
agm007697116
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
138.02
ų
晶胞参数 a
5.5216
Å
晶胞参数 b
5.3376
Å
晶胞参数 c
5.9203
Å
α 角
87.97
°
β 角
112.23
°
γ 角
119.55
°

组成

元素组成(原子分数)
组成信息
化学式
NaH6PtS2
Na
1.00 · 10.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1368
eV/atom
形成能
-0.3521
eV/atom
校正后总能量
-38.6214
eV
原始总能量
-37.2945
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.7001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2479_spg1

分解产物

NaHS H3S Na2H6Pt PtS

计算时间

2024-02-08 01:58:30

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: agm007697116).

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 agm007697116
data_agm007697116
_cell_length_a     5.52162
_cell_length_b     5.33761
_cell_length_c     5.92031
_cell_angle_alpha  87.96791
_cell_angle_beta   112.22938
_cell_angle_gamma  119.54563
_cell_volume       138.01818
_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 0.49465 0.11299 0.63607 1.00000
  H1 H 0.90781 0.87415 0.30839 1.00000
  H2 H 0.75478 0.87167 0.90809 1.00000
  H3 H 0.16711 0.40347 0.66980 1.00000
  H4 H 0.19411 0.08915 0.02880 1.00000
  H5 H 0.65325 0.44979 0.17506 1.00000
  H6 H 0.02243 0.38679 0.95912 1.00000
  Pt1 Pt 0.96963 0.13636 0.14064 1.00000
  S1 S 0.54054 0.15637 0.16642 1.00000
  S2 S 0.29569 0.51928 0.50762 1.00000
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