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ErHfPt

Alexandria ALEX

Alex-ID: agm005677201 · 空间群: P-62m (#189)

基础信息

化学式
ErHfPt
Alex-ID
agm005677201
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
401.31
ų
晶胞参数 a
7.0360
Å
晶胞参数 b
8.4556
Å
晶胞参数 c
8.4556
Å
α 角
67.00
°
β 角
65.41
°
γ 角
65.41
°

组成

元素组成(原子分数)
组成信息
化学式
ErHfPt
Er
6.00 · 33.3%
Hf
6.00 · 33.3%
Pt
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0105
eV/atom
形成能
-0.8672
eV/atom
校正后总能量
-139.2354
eV
原始总能量
-139.2354
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5228
总磁矩
0.0014
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

Er5Pt3 ErHf3Pt2 Hf

计算时间

2023-06-17 07:40:21.018859

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: agm005677201).

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 agm005677201
data_agm005677201
_cell_length_a     7.03602
_cell_length_b     8.45561
_cell_length_c     8.45561
_cell_angle_alpha  67.00066
_cell_angle_beta   65.41416
_cell_angle_gamma  65.41415
_cell_volume       401.31209
_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 0.16684 0.04341 0.54341 1.00000
  Er2 Er 0.75366 0.95659 0.45659 1.00000
  Er3 Er 0.34001 0.75000 0.25000 1.00000
  Er4 Er 0.34001 0.25000 0.75000 1.00000
  Er5 Er 0.75370 0.45661 0.95661 1.00000
  Er6 Er 0.16693 0.54339 0.04339 1.00000
  Hf1 Hf 0.00720 1.00000 0.00000 1.00000
  Hf2 Hf 0.00719 0.50000 0.50000 1.00000
  Hf3 Hf 0.75302 0.37322 0.37322 1.00000
  Hf4 Hf 0.49946 0.62678 0.62678 1.00000
  Hf5 Hf 0.49946 0.12678 0.12678 1.00000
  Hf6 Hf 0.75302 0.87322 0.87322 1.00000
  Pt1 Pt 0.75390 0.25007 0.75007 1.00000
  Pt2 Pt 0.75404 0.74993 0.24993 1.00000
  Pt3 Pt 0.08588 0.16690 0.16692 1.00000
  Pt4 Pt 0.41970 0.83310 0.83308 1.00000
  Pt5 Pt 0.41970 0.33308 0.33310 1.00000
  Pt6 Pt 0.08588 0.66692 0.66690 1.00000
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