导航

HEAS Data Platform · 材料科学计算数据库

SmDy5ErSc2

Alexandria ALEX

Alex-ID: agm005162196 · 空间群: Cmc2_1 (#36)

基础信息

化学式
SmDy5ErSc2
Alex-ID
agm005162196
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
557.19
ų
晶胞参数 a
5.5851
Å
晶胞参数 b
11.0666
Å
晶胞参数 c
9.3164
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.62
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy5ErSc2
Sm
2.00 · 11.1%
Dy
10.00 · 55.6%
Er
2.00 · 11.1%
Sc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1978
eV/atom
形成能
0.1690
eV/atom
校正后总能量
-86.8942
eV
原始总能量
-86.8942
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
26.9354
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Dy5Er4 Dy7Er2 SmDy5 SmErSc6

计算时间

2023-01-19 13:54:11.582264

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: agm005162196).

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 agm005162196
data_agm005162196
_cell_length_a     5.58506
_cell_length_b     11.06657
_cell_length_c     9.31638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.61598
_cell_volume       557.18748
_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 0.81554 0.63109 0.51806 1.00000
  Sm2 Sm 0.18446 0.36891 0.01806 1.00000
  Dy1 Dy 0.39200 0.78399 0.04695 1.00000
  Dy2 Dy 0.73468 0.46936 0.83351 1.00000
  Dy3 Dy 0.46849 0.93697 0.74823 1.00000
  Dy4 Dy 0.30697 0.61395 0.71835 1.00000
  Dy5 Dy 0.98964 0.97928 0.51314 1.00000
  Dy6 Dy 0.60800 0.21601 0.54695 1.00000
  Dy7 Dy 0.26532 0.53064 0.33351 1.00000
  Dy8 Dy 0.53151 0.06303 0.24823 1.00000
  Dy9 Dy 0.69303 0.38605 0.21835 1.00000
  Dy10 Dy 0.01036 0.02072 0.01314 1.00000
  Er1 Er 0.59756 0.19513 0.91995 1.00000
  Er2 Er 0.40244 0.80487 0.41995 1.00000
  Sc1 Sc 0.88673 0.77347 0.82511 1.00000
  Sc2 Sc 0.13583 0.27166 0.70066 1.00000
  Sc3 Sc 0.11327 0.22653 0.32511 1.00000
  Sc4 Sc 0.86417 0.72834 0.20066 1.00000
获取直接链接