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Dy6YTm2Sc

Alexandria ALEX

Alex-ID: agm004977348 · 空间群: C2/c (#15)

基础信息

化学式
Dy6YTm2Sc
Alex-ID
agm004977348
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
618.66
ų
晶胞参数 a
9.3452
Å
晶胞参数 b
8.6729
Å
晶胞参数 c
8.6729
Å
α 角
117.58
°
β 角
93.52
°
γ 角
93.52
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6YTm2Sc
Dy
12.00 · 60.0%
Y
2.00 · 10.0%
Tm
4.00 · 20.0%
Sc
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1302
eV/atom
形成能
0.1267
eV/atom
校正后总能量
-96.1859
eV
原始总能量
-96.1859
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
26.3707
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2D6_695_spg15

分解产物

Dy5Tm Y5Tm Sc DyTm5

计算时间

2022-08-02 13:09:52.303741

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: agm004977348).

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 agm004977348
data_agm004977348
_cell_length_a     9.34523
_cell_length_b     8.67291
_cell_length_c     8.67291
_cell_angle_alpha  117.58469
_cell_angle_beta   93.51596
_cell_angle_gamma  93.51596
_cell_volume       618.65686
_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 0.05443 0.12780 0.75514 1.00000
  Dy2 Dy 0.44557 0.24486 0.87220 1.00000
  Dy3 Dy 0.94557 0.87220 0.24486 1.00000
  Dy4 Dy 0.55443 0.75514 0.12780 1.00000
  Dy5 Dy 0.31040 0.99318 0.43639 1.00000
  Dy6 Dy 0.18960 0.56361 0.00682 1.00000
  Dy7 Dy 0.68960 0.00682 0.56361 1.00000
  Dy8 Dy 0.81040 0.43639 0.99318 1.00000
  Dy9 Dy 0.11623 0.70938 0.49511 1.00000
  Dy10 Dy 0.38377 0.50489 0.29062 1.00000
  Dy11 Dy 0.88377 0.29062 0.50489 1.00000
  Dy12 Dy 0.61623 0.49511 0.70938 1.00000
  Y1 Y 0.25000 0.97727 0.02273 1.00000
  Y2 Y 0.75000 0.02273 0.97727 1.00000
  Tm1 Tm 0.45342 0.79850 0.69179 1.00000
  Tm2 Tm 0.04658 0.30821 0.20150 1.00000
  Tm3 Tm 0.54658 0.20150 0.30821 1.00000
  Tm4 Tm 0.95342 0.69179 0.79850 1.00000
  Sc1 Sc 0.25000 0.41434 0.58566 1.00000
  Sc2 Sc 0.75000 0.58566 0.41434 1.00000
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