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Dy3(TmSc)4

Alexandria ALEX

Alex-ID: agm003379151 · 空间群: Immm (#71)

基础信息

化学式
Dy3(TmSc)4
Alex-ID
agm003379151
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
311.13
ų
晶胞参数 a
3.3684
Å
晶胞参数 b
5.3908
Å
晶胞参数 c
17.4254
Å
α 角
81.13
°
β 角
84.44
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3(TmSc)4
Dy
3.00 · 27.3%
Tm
4.00 · 36.4%
Sc
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0727
eV/atom
形成能
0.0687
eV/atom
校正后总能量
-56.2672
eV
原始总能量
-56.2672
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
21.0047
总磁矩
-0.0033
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Dy5Tm DyTm5 Sc

计算时间

2022-02-09 06:41:17.458333

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: agm003379151).

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 agm003379151
data_agm003379151
_cell_length_a     3.36841
_cell_length_b     5.39077
_cell_length_c     17.42536
_cell_angle_alpha  81.12961
_cell_angle_beta   84.44124
_cell_angle_gamma  89.99580
_cell_volume       311.12528
_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 0.13846 0.63875 0.72367 1.00000
  Dy2 Dy 0.86154 0.36126 0.27637 1.00000
  Dy3 Dy 0.00003 0.00005 0.99994 1.00000
  Tm1 Tm 0.54727 0.54746 0.90583 1.00000
  Tm2 Tm 0.45278 0.45262 0.09408 1.00000
  Tm3 Tm 0.31731 0.81732 0.36464 1.00000
  Tm4 Tm 0.68270 0.18267 0.63542 1.00000
  Sc1 Sc 0.59205 0.09233 0.81637 1.00000
  Sc2 Sc 0.26618 0.26581 0.46808 1.00000
  Sc3 Sc 0.73385 0.73418 0.53199 1.00000
  Sc4 Sc 0.40797 0.90771 0.18361 1.00000
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