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Er2Hf(H4Pt)3

Alexandria ALEX

Alex-ID: agm006596009 · 空间群: P1 (#1)

基础信息

化学式
Er2Hf(H4Pt)3
Alex-ID
agm006596009
元素数
4
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
162.01
ų
晶胞参数 a
6.0099
Å
晶胞参数 b
6.2383
Å
晶胞参数 c
5.7666
Å
α 角
62.26
°
β 角
67.17
°
γ 角
59.81
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Hf(H4Pt)3
Er
2.00 · 11.1%
Hf
1.00 · 5.6%
H
12.00 · 66.7%
Pt
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.1094
eV/atom
形成能
-0.4482
eV/atom
校正后总能量
-84.2879
eV
原始总能量
-84.2879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1096
eV
费米能级态密度
2.7611
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_478_spg1

分解产物

ErH3 HfPt3 H2

计算时间

2024-02-26 10:35:01

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: agm006596009).

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 agm006596009
data_agm006596009
_cell_length_a     6.00994
_cell_length_b     6.23831
_cell_length_c     5.76655
_cell_angle_alpha  62.25540
_cell_angle_beta   67.16749
_cell_angle_gamma  59.80957
_cell_volume       162.00569
_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 0.87981 0.79930 0.73722 1.00000
  Er2 Er 0.11677 0.07942 0.99734 1.00000
  Hf1 Hf 0.45927 0.41635 0.38823 1.00000
  H1 H 0.51886 0.21466 0.04429 1.00000
  H2 H 0.15263 0.74898 0.36249 1.00000
  H3 H 0.74099 0.46819 0.97070 1.00000
  H4 H 0.25055 0.03742 0.44070 1.00000
  H5 H 0.74048 0.04343 0.35575 1.00000
  H6 H 0.25885 0.66184 0.02167 1.00000
  H7 H 0.29375 0.51394 0.71646 1.00000
  H8 H 0.00507 0.41719 0.10454 1.00000
  H9 H 0.47709 0.10731 0.71367 1.00000
  H10 H 0.91974 0.81645 0.09135 1.00000
  H11 H 0.51074 0.78694 0.13748 1.00000
  H12 H 0.10601 0.40134 0.58902 1.00000
  Pt1 Pt 0.52553 0.52364 0.81298 1.00000
  Pt2 Pt 0.60235 0.90564 0.28121 1.00000
  Pt3 Pt 0.94614 0.30274 0.45858 1.00000
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