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Hg2MoPd9

Alexandria ALEX

Alex-ID: agm102015535 · 空间群: Imm2 (#44)

基础信息

化学式
Hg2MoPd9
Alex-ID
agm102015535
元素数
3
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
195.40
ų
晶胞参数 a
8.7733
Å
晶胞参数 b
8.7733
Å
晶胞参数 c
2.8831
Å
α 角
99.45
°
β 角
80.55
°
γ 角
116.17
°

组成

元素组成(原子分数)
组成信息
化学式
Hg2MoPd9
Hg
2.00 · 16.7%
Mo
1.00 · 8.3%
Pd
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0550
eV/atom
形成能
-0.0651
eV/atom
校正后总能量
-59.0701
eV
原始总能量
-59.0701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0242
eV
费米能级态密度
9.9597
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_576_spg1

分解产物

HgPd2 HgMoPd6 MoPd8

计算时间

2025-05-20 06:41:09

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: agm102015535).

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 agm102015535
data_agm102015535
_cell_length_a     8.77334
_cell_length_b     8.77334
_cell_length_c     2.88306
_cell_angle_alpha  99.45027
_cell_angle_beta   80.54973
_cell_angle_gamma  116.17175
_cell_volume       195.40020
_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 0.31653 0.68347 0.55843 1.00000
  Hg2 Hg 0.64946 0.35054 0.22540 1.00000
  Mo1 Mo 0.98544 0.01456 0.88986 1.00000
  Pd1 Pd 0.14329 0.85671 0.23193 1.00000
  Pd2 Pd 0.01071 0.48452 0.11196 1.00000
  Pd3 Pd 0.48289 0.51711 0.89182 1.00000
  Pd4 Pd 0.17017 0.30458 0.44250 1.00000
  Pd5 Pd 0.82383 0.17617 0.55062 1.00000
  Pd6 Pd 0.33478 0.14506 0.78065 1.00000
  Pd7 Pd 0.85494 0.66522 0.78065 1.00000
  Pd8 Pd 0.51548 0.98929 0.11196 1.00000
  Pd9 Pd 0.69542 0.82983 0.44250 1.00000
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