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Dy2Tm2ScRh2

Alexandria ALEX

Alex-ID: agm024190372 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Tm2ScRh2
Alex-ID
agm024190372
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
169.99
ų
晶胞参数 a
6.1456
Å
晶胞参数 b
6.1456
Å
晶胞参数 c
8.5483
Å
α 角
65.88
°
β 角
114.12
°
γ 角
144.34
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Tm2ScRh2
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Sc
1.00 · 14.3%
Rh
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-0.5916
eV/atom
校正后总能量
-43.3264
eV
原始总能量
-43.3264
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
6.4093
总磁矩
0.0007
μB

其他信息

原型 ID

AB2C2D2_67_spg12

分解产物

DyTm2Rh Dy3Rh TmScRh

计算时间

2025-05-28 09:00:41

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: agm024190372).

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 agm024190372
data_agm024190372
_cell_length_a     6.14563
_cell_length_b     6.14563
_cell_length_c     8.54834
_cell_angle_alpha  65.88186
_cell_angle_beta   114.11814
_cell_angle_gamma  144.34315
_cell_volume       169.98565
_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
  Dy1 Dy 0.11403 0.88597 0.92730 1.00000
  Dy2 Dy 0.88597 0.11403 0.07270 1.00000
  Tm1 Tm 0.66435 0.33565 0.31574 1.00000
  Tm2 Tm 0.33565 0.66435 0.68426 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.67254 0.32746 0.72442 1.00000
  Rh2 Rh 0.32746 0.67254 0.27558 1.00000
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