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AsH4Pt5

Alexandria ALEX

Alex-ID: agm006516632 · 空间群: Pmmn (#59)

基础信息

化学式
AsH4Pt5
Alex-ID
agm006516632
元素数
3
位点数
20
空间群
Pmmn (#59)
晶系
orthorhombic
体积
249.72
ų
晶胞参数 a
5.5987
Å
晶胞参数 b
6.7386
Å
晶胞参数 c
6.6190
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
AsH4Pt5
As
2.00 · 10.0%
H
8.00 · 40.0%
Pt
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1535
eV/atom
形成能
0.0367
eV/atom
校正后总能量
-95.3628
eV
原始总能量
-95.3628
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
5.2101
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_667_spg59

分解产物

H3Pt Pt As2Pt

计算时间

2024-03-03 22:08:01.107384

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: agm006516632).

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 agm006516632
data_agm006516632
_cell_length_a     5.59870
_cell_length_b     6.73856
_cell_length_c     6.61902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.71703
_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
  As1 As 0.50000 0.50000 0.44015 1.00000
  As2 As 0.00000 0.00000 0.55985 1.00000
  H1 H 0.50000 0.24881 0.86390 1.00000
  H2 H 0.25696 0.50000 0.88492 1.00000
  H3 H 0.74304 0.50000 0.88492 1.00000
  H4 H 0.50000 0.75119 0.86390 1.00000
  H5 H 0.00000 0.74881 0.13610 1.00000
  H6 H 0.24304 0.00000 0.11508 1.00000
  H7 H 0.75696 0.00000 0.11508 1.00000
  H8 H 0.00000 0.25119 0.13610 1.00000
  Pt1 Pt 0.24104 0.28729 0.70803 1.00000
  Pt2 Pt 0.75896 0.28729 0.70803 1.00000
  Pt3 Pt 0.00000 0.50000 0.03771 1.00000
  Pt4 Pt 0.24104 0.71271 0.70803 1.00000
  Pt5 Pt 0.75896 0.71271 0.70803 1.00000
  Pt6 Pt 0.25896 0.78729 0.29197 1.00000
  Pt7 Pt 0.74104 0.78729 0.29197 1.00000
  Pt8 Pt 0.50000 0.00000 0.96229 1.00000
  Pt9 Pt 0.74104 0.21271 0.29197 1.00000
  Pt10 Pt 0.25896 0.21271 0.29197 1.00000
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