导航

HEAS Data Platform · 材料科学计算数据库

Eu6Er

Alexandria ALEX

Alex-ID: agm005406743 · 空间群: Im-3m (#229)

基础信息

化学式
Eu6Er
Alex-ID
agm005406743
元素数
2
位点数
7
空间群
Im-3m (#229)
晶系
cubic
体积
288.47
ų
晶胞参数 a
7.2095
Å
晶胞参数 b
7.2095
Å
晶胞参数 c
7.2095
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Eu6Er
Eu
6.00 · 85.7%
Er
1.00 · 14.3%

能量与稳定性

凸包上方能量
1.1517
eV/atom
形成能
1.1517
eV/atom
校正后总能量
-58.1472
eV
原始总能量
-58.1472
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
12.3904
总磁矩
44.5024
μB

其他信息

原型 ID

AB6_105_spg229

分解产物

Er Eu

计算时间

2022-12-15 16:18:04.171954

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: agm005406743).

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 agm005406743
data_agm005406743
_cell_length_a     7.20953
_cell_length_b     7.20953
_cell_length_c     7.20953
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       288.46837
_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
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Eu2 Eu 0.50000 0.75000 0.25000 1.00000
  Eu3 Eu 0.25000 0.50000 0.75000 1.00000
  Eu4 Eu 0.75000 0.25000 0.50000 1.00000
  Eu5 Eu 0.50000 0.25000 0.75000 1.00000
  Eu6 Eu 0.75000 0.50000 0.25000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
获取直接链接