导航

HEAS Data Platform · 材料科学计算数据库

Er(Fe2B)6

Alexandria ALEX

Alex-ID: agm003684635 · 空间群: R-3m (#166)

基础信息

化学式
Er(Fe2B)6
Alex-ID
agm003684635
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
193.38
ų
晶胞参数 a
6.0208
Å
晶胞参数 b
6.0208
Å
晶胞参数 c
6.0208
Å
α 角
104.36
°
β 角
104.36
°
γ 角
104.36
°

组成

元素组成(原子分数)
组成信息
化学式
Er(Fe2B)6
Er
1.00 · 5.3%
Fe
12.00 · 63.2%
B
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.2858
eV/atom
校正后总能量
-151.6106
eV
原始总能量
-151.6105
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
15.7253
总磁矩
18.2755
μB

其他信息

原型 ID

AB6C12_10_spg166

分解产物

Fe2B Er(FeB)4 Fe

计算时间

2022-04-11 18:15:34.987587

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: agm003684635).

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 agm003684635
data_agm003684635
_cell_length_a     6.02082
_cell_length_b     6.02082
_cell_length_c     6.02082
_cell_angle_alpha  104.35722
_cell_angle_beta   104.35722
_cell_angle_gamma  104.35722
_cell_volume       193.38090
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.87104 0.12896 0.50000 1.00000
  Fe2 Fe 0.81502 0.54830 0.54830 1.00000
  Fe3 Fe 0.54830 0.54830 0.81502 1.00000
  Fe4 Fe 0.45170 0.18498 0.45170 1.00000
  Fe5 Fe 0.45170 0.45170 0.18498 1.00000
  Fe6 Fe 0.18498 0.45170 0.45170 1.00000
  Fe7 Fe 0.12896 0.50000 0.87104 1.00000
  Fe8 Fe 0.50000 0.87104 0.12896 1.00000
  Fe9 Fe 0.12896 0.87104 0.50000 1.00000
  Fe10 Fe 0.87104 0.50000 0.12896 1.00000
  Fe11 Fe 0.50000 0.12896 0.87104 1.00000
  Fe12 Fe 0.54830 0.81502 0.54830 1.00000
  B1 B 0.69594 0.23324 0.23324 1.00000
  B2 B 0.23324 0.23324 0.69594 1.00000
  B3 B 0.23324 0.69594 0.23324 1.00000
  B4 B 0.76676 0.76676 0.30406 1.00000
  B5 B 0.30406 0.76676 0.76676 1.00000
  B6 B 0.76676 0.30406 0.76676 1.00000
获取直接链接