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Hg3(IrPt)2

Alexandria ALEX

Alex-ID: agm008744530 · 空间群: C2/m (#12)

基础信息

化学式
Hg3(IrPt)2
Alex-ID
agm008744530
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
134.80
ų
晶胞参数 a
5.2573
Å
晶胞参数 b
5.2573
Å
晶胞参数 c
10.1416
Å
α 角
67.17
°
β 角
67.17
°
γ 角
31.71
°

组成

元素组成(原子分数)
组成信息
化学式
Hg3(IrPt)2
Hg
3.00 · 42.9%
Ir
2.00 · 28.6%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2997
eV/atom
形成能
0.2740
eV/atom
校正后总能量
-29.0630
eV
原始总能量
-29.0630
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0121
eV
费米能级态密度
6.7068
总磁矩
0.0013
μB

其他信息

原型 ID

A2B2C3_1705_spg12

分解产物

Pt Ir Hg4Pt

计算时间

2024-07-10 03:56:35.035926

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: agm008744530).

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 agm008744530
data_agm008744530
_cell_length_a     5.25725
_cell_length_b     5.25725
_cell_length_c     10.14160
_cell_angle_alpha  67.17144
_cell_angle_beta   67.17144
_cell_angle_gamma  31.70540
_cell_volume       134.79996
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.64203 0.64203 0.23599 1.00000
  Hg3 Hg 0.35797 0.35797 0.76401 1.00000
  Ir1 Ir 0.12157 0.12157 0.51446 1.00000
  Ir2 Ir 0.87843 0.87843 0.48554 1.00000
  Pt1 Pt 0.63230 0.63230 0.73767 1.00000
  Pt2 Pt 0.36770 0.36770 0.26233 1.00000
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