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Er4AlSi4Pt

Alexandria ALEX

Alex-ID: agm022006992 · 空间群: C2/m (#12)

基础信息

化学式
Er4AlSi4Pt
Alex-ID
agm022006992
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
393.81
ų
晶胞参数 a
9.9650
Å
晶胞参数 b
9.9650
Å
晶胞参数 c
9.9041
Å
α 角
74.76
°
β 角
105.24
°
γ 角
155.43
°

组成

元素组成(原子分数)
组成信息
化学式
Er4AlSi4Pt
Er
8.00 · 40.0%
Al
2.00 · 10.0%
Si
8.00 · 40.0%
Pt
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0302
eV/atom
形成能
-0.8827
eV/atom
校正后总能量
-117.2085
eV
原始总能量
-117.2085
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0396
eV
费米能级态密度
10.5985
总磁矩
-0.0027
μB

其他信息

原型 ID

ABC4D4_11_spg12

分解产物

Er3Al3Si2Pt Er5Al3Si4Pt3 Er2Si3Pt ErSi

计算时间

2025-02-22 02:23:44

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: agm022006992).

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 agm022006992
data_agm022006992
_cell_length_a     9.96496
_cell_length_b     9.96496
_cell_length_c     9.90410
_cell_angle_alpha  74.75614
_cell_angle_beta   105.24386
_cell_angle_gamma  155.43278
_cell_volume       393.81066
_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 0.72126 0.27874 0.34994 1.00000
  Er2 Er 0.27874 0.72126 0.65006 1.00000
  Er3 Er 0.62626 0.37374 0.99449 1.00000
  Er4 Er 0.37374 0.62626 0.00551 1.00000
  Er5 Er 0.62453 0.37547 0.63627 1.00000
  Er6 Er 0.37547 0.62453 0.36373 1.00000
  Er7 Er 0.46200 0.53800 0.72764 1.00000
  Er8 Er 0.53800 0.46200 0.27236 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.93385 0.06615 0.21573 1.00000
  Si2 Si 0.06615 0.93385 0.78427 1.00000
  Si3 Si 0.87471 0.12529 0.80667 1.00000
  Si4 Si 0.12529 0.87471 0.19333 1.00000
  Si5 Si 0.86428 0.13572 0.55506 1.00000
  Si6 Si 0.13572 0.86428 0.44494 1.00000
  Si7 Si 0.19519 0.80481 0.85656 1.00000
  Si8 Si 0.80481 0.19519 0.14344 1.00000
  Pt1 Pt 0.76077 0.23923 0.86859 1.00000
  Pt2 Pt 0.23923 0.76077 0.13141 1.00000
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