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Dy2HfSc4

Alexandria ALEX

Alex-ID: agm005963909 · 空间群: R3m (#160)

基础信息

化学式
Dy2HfSc4
Alex-ID
agm005963909
元素数
3
位点数
7
空间群
R3m (#160)
晶系
trigonal
体积
181.16
ų
晶胞参数 a
3.3562
Å
晶胞参数 b
3.3562
Å
晶胞参数 c
18.6711
Å
α 角
95.15
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2HfSc4
Dy
2.00 · 28.6%
Hf
1.00 · 14.3%
Sc
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0431
eV/atom
形成能
0.0408
eV/atom
校正后总能量
-44.2017
eV
原始总能量
-44.2017
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.5062
总磁矩
0.3956
μB

其他信息

原型 ID

AB2C4_847_spg8

分解产物

Hf2Sc Dy Sc

计算时间

2023-10-15 18:52:53

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: agm005963909).

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 agm005963909
data_agm005963909
_cell_length_a     3.35617
_cell_length_b     3.35623
_cell_length_c     18.67115
_cell_angle_alpha  95.15013
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99949
_cell_volume       181.15653
_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 0.61794 0.23587 0.09044 1.00000
  Dy2 Dy 0.71672 0.43344 0.38580 1.00000
  Hf1 Hf 0.81013 0.62026 0.66981 1.00000
  Sc1 Sc 0.90121 0.80243 0.94208 1.00000
  Sc2 Sc 0.43318 0.86637 0.53811 1.00000
  Sc3 Sc 0.00125 0.00249 0.23898 1.00000
  Sc4 Sc 0.52097 0.04194 0.80278 1.00000
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