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Er2H6Ru2Pt

Alexandria ALEX

Alex-ID: agm006594752 · 空间群: C2/m (#12)

基础信息

化学式
Er2H6Ru2Pt
Alex-ID
agm006594752
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
116.09
ų
晶胞参数 a
5.8214
Å
晶胞参数 b
5.8214
Å
晶胞参数 c
5.8055
Å
α 角
57.14
°
β 角
57.14
°
γ 角
47.06
°

组成

元素组成(原子分数)
组成信息
化学式
Er2H6Ru2Pt
Er
2.00 · 18.2%
H
6.00 · 54.5%
Ru
2.00 · 18.2%
Pt
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2154
eV/atom
形成能
-0.4068
eV/atom
校正后总能量
-57.6785
eV
原始总能量
-57.6785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
3.2866
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_187_spg166

分解产物

Er3Pt4 ErH5Ru ErPt Ru

计算时间

2024-02-28 18:32:55.509610

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: agm006594752).

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 agm006594752
data_agm006594752
_cell_length_a     5.82138
_cell_length_b     5.82138
_cell_length_c     5.80553
_cell_angle_alpha  57.13986
_cell_angle_beta   57.13986
_cell_angle_gamma  47.05735
_cell_volume       116.09438
_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
  Er1 Er 0.70531 0.70531 0.27517 1.00000
  Er2 Er 0.29469 0.29469 0.72483 1.00000
  H1 H 0.81593 0.81593 0.79206 1.00000
  H2 H 0.61581 0.13483 0.30267 1.00000
  H3 H 0.86517 0.38419 0.69733 1.00000
  H4 H 0.38419 0.86517 0.69733 1.00000
  H5 H 0.13483 0.61581 0.30267 1.00000
  H6 H 0.18407 0.18407 0.20794 1.00000
  Ru1 Ru 0.00213 0.00213 0.70725 1.00000
  Ru2 Ru 0.99787 0.99787 0.29275 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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