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HfHg(H3Pt)2

Alexandria ALEX

Alex-ID: agm007708221 · 空间群: C2/c (#15)

基础信息

化学式
HfHg(H3Pt)2
Alex-ID
agm007708221
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
283.68
ų
晶胞参数 a
6.6787
Å
晶胞参数 b
6.6919
Å
晶胞参数 c
6.8810
Å
α 角
75.86
°
β 角
75.61
°
γ 角
96.69
°

组成

元素组成(原子分数)
组成信息
化学式
HfHg(H3Pt)2
Hf
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1879
eV/atom
形成能
-0.2020
eV/atom
校正后总能量
-87.8975
eV
原始总能量
-87.8975
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1388
eV
费米能级态密度
0.7094
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_764_spg15

分解产物

Hf4H15 HgH4 HfPt3 H2

计算时间

2025-05-27 02:25:14

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: agm007708221).

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 agm007708221
data_agm007708221
_cell_length_a     6.67867
_cell_length_b     6.69194
_cell_length_c     6.88100
_cell_angle_alpha  75.86074
_cell_angle_beta   75.60929
_cell_angle_gamma  96.68618
_cell_volume       283.67688
_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
  Hf1 Hf 0.49833 0.50175 0.75016 1.00000
  Hf2 Hf 0.50167 0.49825 0.24984 1.00000
  Hg1 Hg 0.09894 0.90074 0.74868 1.00000
  Hg2 Hg 0.90106 0.09926 0.25132 1.00000
  H1 H 0.54963 0.85562 0.64586 1.00000
  H2 H 0.14293 0.44948 0.85599 1.00000
  H3 H 0.45037 0.14438 0.35414 1.00000
  H4 H 0.85707 0.55052 0.14401 1.00000
  H5 H 0.41785 0.16708 0.84040 1.00000
  H6 H 0.83420 0.57948 0.65845 1.00000
  H7 H 0.58215 0.83292 0.15960 1.00000
  H8 H 0.16580 0.42052 0.34155 1.00000
  H9 H 0.68049 0.37351 0.49383 1.00000
  H10 H 0.62710 0.31930 0.00551 1.00000
  H11 H 0.31951 0.62649 0.50617 1.00000
  H12 H 0.37290 0.68070 0.99449 1.00000
  Pt1 Pt 0.17831 0.45847 0.08921 1.00000
  Pt2 Pt 0.54232 0.82050 0.41232 1.00000
  Pt3 Pt 0.82169 0.54153 0.91079 1.00000
  Pt4 Pt 0.45768 0.17950 0.58768 1.00000
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