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Dy3YTm

Alexandria ALEX

Alex-ID: agm003705367 · 空间群: C2/m (#12)

基础信息

化学式
Dy3YTm
Alex-ID
agm003705367
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
323.04
ų
晶胞参数 a
7.0220
Å
晶胞参数 b
8.5603
Å
晶胞参数 c
6.6939
Å
α 角
106.46
°
β 角
121.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy3YTm
Dy
6.00 · 60.0%
Y
2.00 · 20.0%
Tm
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1288
eV/atom
形成能
0.1247
eV/atom
校正后总能量
-48.2442
eV
原始总能量
-48.2442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0070
eV
费米能级态密度
18.3529
总磁矩
-0.0008
μB

其他信息

原型 ID

ABC3_6957_spg12

分解产物

Dy5Tm Y5Tm DyTm5

计算时间

2022-04-18 03:47:41.715099

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: agm003705367).

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 agm003705367
data_agm003705367
_cell_length_a     7.02204
_cell_length_b     8.56032
_cell_length_c     6.69386
_cell_angle_alpha  106.46386
_cell_angle_beta   121.63552
_cell_angle_gamma  90.00000
_cell_volume       323.04493
_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 0.90451 0.61951 0.30970 1.00000
  Dy2 Dy 0.06014 0.24010 0.12028 1.00000
  Dy3 Dy 0.40519 0.61951 0.30970 1.00000
  Dy4 Dy 0.59481 0.38049 0.69030 1.00000
  Dy5 Dy 0.09549 0.38049 0.69030 1.00000
  Dy6 Dy 0.93986 0.75990 0.87972 1.00000
  Y1 Y 0.44207 0.76824 0.88414 1.00000
  Y2 Y 0.55793 0.23176 0.11586 1.00000
  Tm1 Tm 0.75503 0.99987 0.51006 1.00000
  Tm2 Tm 0.24497 0.00013 0.48994 1.00000
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