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Er2Pd7Pt2

Alexandria ALEX

Alex-ID: agm003318005 · 空间群: C2/m (#12)

基础信息

化学式
Er2Pd7Pt2
Alex-ID
agm003318005
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
194.31
ų
晶胞参数 a
5.0890
Å
晶胞参数 b
6.5423
Å
晶胞参数 c
6.5423
Å
α 角
88.87
°
β 角
108.81
°
γ 角
108.81
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Pd7Pt2
Er
2.00 · 18.2%
Pd
7.00 · 63.6%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1369
eV/atom
形成能
-0.5587
eV/atom
校正后总能量
-63.7971
eV
原始总能量
-63.7971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0099
eV
费米能级态密度
5.4624
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_236_spg12

分解产物

Er2Pd5Pt Er2PdPt5 ErPd8

计算时间

2022-01-22 12:10:14.884224

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: agm003318005).

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 agm003318005
data_agm003318005
_cell_length_a     5.08900
_cell_length_b     6.54229
_cell_length_c     6.54229
_cell_angle_alpha  88.86858
_cell_angle_beta   108.80848
_cell_angle_gamma  108.80848
_cell_volume       194.31222
_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 1.00000 0.20263 0.79737 1.00000
  Er2 Er 0.00000 0.79737 0.20263 1.00000
  Pd1 Pd 0.67269 0.92644 0.41727 1.00000
  Pd2 Pd 0.32731 0.58273 0.07356 1.00000
  Pd3 Pd 0.32731 0.07356 0.58273 1.00000
  Pd4 Pd 0.67269 0.41727 0.92644 1.00000
  Pd5 Pd 0.50000 0.00000 0.00000 1.00000
  Pd6 Pd 0.34656 0.60205 0.60205 1.00000
  Pd7 Pd 0.65344 0.39795 0.39795 1.00000
  Pt1 Pt 0.03433 0.26062 0.26062 1.00000
  Pt2 Pt 0.96567 0.73938 0.73938 1.00000
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