导航

HEAS Data Platform · 材料科学计算数据库

Sm2Y2ErRh2

Alexandria ALEX

Alex-ID: agm017672597 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Y2ErRh2
Alex-ID
agm017672597
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
186.28
ų
晶胞参数 a
6.3847
Å
晶胞参数 b
6.3847
Å
晶胞参数 c
9.0213
Å
α 角
65.17
°
β 角
114.83
°
γ 角
145.67
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Y2ErRh2
Sm
2.00 · 28.6%
Y
2.00 · 28.6%
Er
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0150
eV/atom
形成能
-0.5541
eV/atom
校正后总能量
-45.5176
eV
原始总能量
-45.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.2794
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_15_spg12

分解产物

Y5Rh2 Sm3Rh Er5Rh3 Sm

计算时间

2025-04-19 12:42:49

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: agm017672597).

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 agm017672597
data_agm017672597
_cell_length_a     6.38465
_cell_length_b     6.38465
_cell_length_c     9.02133
_cell_angle_alpha  65.17444
_cell_angle_beta   114.82556
_cell_angle_gamma  145.67233
_cell_volume       186.28453
_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
  Sm1 Sm 0.33378 0.66622 0.69110 1.00000
  Sm2 Sm 0.66622 0.33378 0.30890 1.00000
  Y1 Y 0.11589 0.88411 0.92915 1.00000
  Y2 Y 0.88411 0.11589 0.07085 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.67259 0.32741 0.73645 1.00000
  Rh2 Rh 0.32741 0.67259 0.26355 1.00000
获取直接链接