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Er2Al5Pt3

Alexandria ALEX

Alex-ID: agm005585196 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Er2Al5Pt3
Alex-ID
agm005585196
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
360.66
ų
晶胞参数 a
4.2978
Å
晶胞参数 b
6.7118
Å
晶胞参数 c
12.6863
Å
α 角
90.00
°
β 角
99.75
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Al5Pt3
Er
4.00 · 20.0%
Al
10.00 · 50.0%
Pt
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.0190
eV/atom
形成能
-1.0130
eV/atom
校正后总能量
-112.4954
eV
原始总能量
-112.4954
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
10.2591
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5_171_spg36

分解产物

ErAl5Pt3 Er4(Al8Pt3)3 ErAlPt

计算时间

2023-06-13 19:23:02.175207

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: agm005585196).

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 agm005585196
data_agm005585196
_cell_length_a     4.29784
_cell_length_b     6.71182
_cell_length_c     12.68626
_cell_angle_alpha  90.00000
_cell_angle_beta   99.75232
_cell_angle_gamma  90.00000
_cell_volume       360.66360
_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 0.48171 0.76051 0.96342 1.00000
  Er2 Er 0.17466 0.72533 0.34931 1.00000
  Er3 Er 0.82534 0.22533 0.65069 1.00000
  Er4 Er 0.51829 0.26051 0.03658 1.00000
  Al1 Al 0.39853 0.40805 0.79705 1.00000
  Al2 Al 0.28915 0.51134 0.57831 1.00000
  Al3 Al 0.71085 0.01134 0.42169 1.00000
  Al4 Al 0.12576 0.25293 0.25153 1.00000
  Al5 Al 0.29313 0.91495 0.58627 1.00000
  Al6 Al 0.94594 0.08675 0.89189 1.00000
  Al7 Al 0.70687 0.41495 0.41373 1.00000
  Al8 Al 0.87424 0.75293 0.74847 1.00000
  Al9 Al 0.05406 0.58675 0.10811 1.00000
  Al10 Al 0.60147 0.90805 0.20295 1.00000
  Pt1 Pt 0.77301 0.71015 0.54602 1.00000
  Pt2 Pt 0.60769 0.51616 0.21537 1.00000
  Pt3 Pt 0.04952 0.97865 0.09904 1.00000
  Pt4 Pt 0.22699 0.21015 0.45398 1.00000
  Pt5 Pt 0.95048 0.47865 0.90096 1.00000
  Pt6 Pt 0.39231 0.01616 0.78463 1.00000
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