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Dy3ErTm3

Alexandria ALEX

Alex-ID: agm005879986 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Dy3ErTm3
Alex-ID
agm005879986
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
449.77
ų
晶胞参数 a
6.0949
Å
晶胞参数 b
6.0949
Å
晶胞参数 c
14.4166
Å
α 角
77.80
°
β 角
77.80
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy3ErTm3
Dy
6.00 · 42.9%
Er
2.00 · 14.3%
Tm
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1568
eV/atom
形成能
0.1501
eV/atom
校正后总能量
-61.4756
eV
原始总能量
-61.4756
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
19.2508
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_698_spg148

分解产物

Dy7Er2 ErTm5 Dy5Tm

计算时间

2023-08-04 23:24:40.286233

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: agm005879986).

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 agm005879986
data_agm005879986
_cell_length_a     6.09494
_cell_length_b     6.09494
_cell_length_c     14.41663
_cell_angle_alpha  77.79649
_cell_angle_beta   77.79632
_cell_angle_gamma  59.99987
_cell_volume       449.77373
_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 0.19878 0.86743 0.39710 1.00000
  Dy2 Dy 0.53670 0.19878 0.39710 1.00000
  Dy3 Dy 0.86743 0.53670 0.39710 1.00000
  Dy4 Dy 0.13257 0.46330 0.60290 1.00000
  Dy5 Dy 0.46330 0.80122 0.60290 1.00000
  Dy6 Dy 0.80122 0.13257 0.60290 1.00000
  Er1 Er 0.66670 0.66670 0.99991 1.00000
  Er2 Er 0.33330 0.33330 0.00009 1.00000
  Tm1 Tm 0.93411 0.26795 0.19786 1.00000
  Tm2 Tm 0.60008 0.93411 0.19786 1.00000
  Tm3 Tm 0.26795 0.60007 0.19786 1.00000
  Tm4 Tm 0.73205 0.39993 0.80214 1.00000
  Tm5 Tm 0.39992 0.06589 0.80214 1.00000
  Tm6 Tm 0.06589 0.73205 0.80214 1.00000
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