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Er2Pd3Au4

Alexandria ALEX

Alex-ID: agm005654918 · 空间群: C2/m (#12)

基础信息

化学式
Er2Pd3Au4
Alex-ID
agm005654918
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
166.49
ų
晶胞参数 a
4.2151
Å
晶胞参数 b
5.2586
Å
晶胞参数 c
8.6099
Å
α 角
74.61
°
β 角
75.83
°
γ 角
66.37
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Pd3Au4
Er
2.00 · 22.2%
Pd
3.00 · 33.3%
Au
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0441
eV/atom
形成能
-0.7207
eV/atom
校正后总能量
-44.3000
eV
原始总能量
-44.3000
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1389
eV
费米能级态密度
3.3699
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_847_spg12

分解产物

Er2Pd5Au3 ErAu4 Er2Pd5Au

计算时间

2023-06-27 21:15:13.382108

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: agm005654918).

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 agm005654918
data_agm005654918
_cell_length_a     4.21505
_cell_length_b     5.25860
_cell_length_c     8.60995
_cell_angle_alpha  74.61185
_cell_angle_beta   75.83128
_cell_angle_gamma  66.37323
_cell_volume       166.49353
_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 0.32718 0.11327 0.23236 1.00000
  Er2 Er 0.67282 0.88673 0.76764 1.00000
  Pd1 Pd 0.33824 0.76883 0.55468 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.66176 0.23117 0.44532 1.00000
  Au1 Au 0.66408 0.56017 0.11167 1.00000
  Au2 Au 0.00757 0.32246 0.66240 1.00000
  Au3 Au 0.99243 0.67754 0.33760 1.00000
  Au4 Au 0.33592 0.43983 0.88833 1.00000
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