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EuAsRh

Alexandria ALEX

Alex-ID: agm078908203 · 空间群: I4_1md (#109)

基础信息

化学式
EuAsRh
Alex-ID
agm078908203
元素数
3
位点数
6
空间群
I4_1md (#109)
晶系
tetragonal
体积
131.72
ų
晶胞参数 a
7.8327
Å
晶胞参数 b
7.8327
Å
晶胞参数 c
7.8327
Å
α 角
148.37
°
β 角
148.37
°
γ 角
45.33
°

组成

元素组成(原子分数)
组成信息
化学式
EuAsRh
Eu
2.00 · 33.3%
As
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9266
eV/atom
校正后总能量
-50.1103
eV
原始总能量
-50.1103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
19.2800
总磁矩
13.5652
μB

其他信息

原型 ID

ABC_13_spg8

分解产物

EuAsRh

计算时间

2025-01-08 23:38:32

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: agm078908203).

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 agm078908203
data_agm078908203
_cell_length_a     7.83273
_cell_length_b     7.83273
_cell_length_c     7.83273
_cell_angle_alpha  148.37311
_cell_angle_beta   148.37311
_cell_angle_gamma  45.33489
_cell_volume       131.71599
_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 0.57914 0.57914 0.00000 1.00000
  Eu2 Eu 0.32914 0.82914 0.50000 1.00000
  As1 As 0.99596 0.99596 0.00000 1.00000
  As2 As 0.74596 0.24596 0.50000 1.00000
  Rh1 Rh 0.16374 0.16374 0.00000 1.00000
  Rh2 Rh 0.91374 0.41374 0.50000 1.00000
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