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LaNdDy6

Alexandria ALEX

Alex-ID: agm005778667 · 空间群: C2/m (#12)

基础信息

化学式
LaNdDy6
Alex-ID
agm005778667
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
288.08
ų
晶胞参数 a
6.1769
Å
晶胞参数 b
6.1769
Å
晶胞参数 c
9.3961
Å
α 角
86.08
°
β 角
117.39
°
γ 角
113.84
°

组成

元素组成(原子分数)
组成信息
化学式
LaNdDy6
La
1.00 · 12.5%
Nd
1.00 · 12.5%
Dy
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3714
eV/atom
形成能
0.3671
eV/atom
校正后总能量
-34.3854
eV
原始总能量
-34.3853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0115
eV
费米能级态密度
11.3973
总磁矩
0.0001
μB

其他信息

原型 ID

ABC6_458_spg12

分解产物

Nd2Dy7 Nd3Dy5 LaDy4

计算时间

2023-07-24 22:28:52.474058

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: agm005778667).

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 agm005778667
data_agm005778667
_cell_length_a     6.17688
_cell_length_b     6.17688
_cell_length_c     9.39614
_cell_angle_alpha  86.07778
_cell_angle_beta   117.39051
_cell_angle_gamma  113.84285
_cell_volume       288.07630
_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
  La1 La 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.35878 0.45885 0.29855 1.00000
  Dy2 Dy 0.83970 0.93977 0.29855 1.00000
  Dy3 Dy 0.16030 0.06023 0.70145 1.00000
  Dy4 Dy 0.64122 0.54115 0.70145 1.00000
  Dy5 Dy 0.70164 0.37655 0.07819 1.00000
  Dy6 Dy 0.29836 0.62345 0.92181 1.00000
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