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H8Ir2PtS

Alexandria ALEX

Alex-ID: agm007204094 · 空间群: P-1 (#2)

基础信息

化学式
H8Ir2PtS
Alex-ID
agm007204094
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
112.22
ų
晶胞参数 a
5.8810
Å
晶胞参数 b
4.9823
Å
晶胞参数 c
5.5970
Å
α 角
56.42
°
β 角
59.82
°
γ 角
59.82
°

组成

元素组成(原子分数)
组成信息
化学式
H8Ir2PtS
H
8.00 · 66.7%
Ir
2.00 · 16.7%
Pt
1.00 · 8.3%
S
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1426
eV/atom
形成能
-0.0144
eV/atom
校正后总能量
-54.0278
eV
原始总能量
-53.3644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0745
eV
费米能级态密度
3.2880
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1801_spg12

分解产物

H10Pt H3S H3Pt Ir

计算时间

2024-03-16 06:36:55.398353

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: agm007204094).

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 agm007204094
data_agm007204094
_cell_length_a     5.88097
_cell_length_b     4.98235
_cell_length_c     5.59698
_cell_angle_alpha  56.42424
_cell_angle_beta   59.82293
_cell_angle_gamma  59.82112
_cell_volume       112.22225
_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
  H1 H 0.45094 0.76797 0.41785 1.00000
  H2 H 0.54396 0.69366 0.06512 1.00000
  H3 H 0.54906 0.23203 0.58215 1.00000
  H4 H 0.67809 0.28543 0.16549 1.00000
  H5 H 0.32191 0.71457 0.83451 1.00000
  H6 H 0.89564 0.79661 0.89430 1.00000
  H7 H 0.10436 0.20339 0.10570 1.00000
  H8 H 0.45604 0.30634 0.93488 1.00000
  Ir1 Ir 0.74766 0.49660 0.25793 1.00000
  Ir2 Ir 0.25234 0.50340 0.74207 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.50000 1.00000
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