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La(NdDy)4

Alexandria ALEX

Alex-ID: agm059305751 · 空间群: P-1 (#2)

基础信息

化学式
La(NdDy)4
Alex-ID
agm059305751
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
609.12
ų
晶胞参数 a
6.3259
Å
晶胞参数 b
9.0129
Å
晶胞参数 c
10.9913
Å
α 角
101.75
°
β 角
89.99
°
γ 角
96.73
°

组成

元素组成(原子分数)
组成信息
化学式
La(NdDy)4
La
2.00 · 11.1%
Nd
8.00 · 44.4%
Dy
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
0.0051
eV/atom
校正后总能量
-84.7719
eV
原始总能量
-84.7719
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
25.3799
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C4_375_spg2

分解产物

La3Nd5 Nd3Dy5 LaDy4

计算时间

2025-01-15 01:31:22

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: agm059305751).

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 agm059305751
data_agm059305751
_cell_length_a     6.32588
_cell_length_b     9.01290
_cell_length_c     10.99127
_cell_angle_alpha  101.75173
_cell_angle_beta   89.99500
_cell_angle_gamma  96.73007
_cell_volume       609.11732
_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 0.74724 0.00136 0.24889 1.00000
  La2 La 0.25276 0.99864 0.75111 1.00000
  Nd1 Nd 0.85922 0.66396 0.35944 1.00000
  Nd2 Nd 0.85933 0.66497 0.69550 1.00000
  Nd3 Nd 0.74852 0.00323 0.58423 1.00000
  Nd4 Nd 0.24994 0.99628 0.08146 1.00000
  Nd5 Nd 0.25148 0.99677 0.41577 1.00000
  Nd6 Nd 0.75006 0.00372 0.91854 1.00000
  Nd7 Nd 0.14078 0.33604 0.64056 1.00000
  Nd8 Nd 0.14067 0.33503 0.30450 1.00000
  Dy1 Dy 0.63811 0.33553 0.47314 1.00000
  Dy2 Dy 0.13850 0.33640 0.97343 1.00000
  Dy3 Dy 0.35982 0.66281 0.19103 1.00000
  Dy4 Dy 0.36230 0.66301 0.86325 1.00000
  Dy5 Dy 0.63770 0.33699 0.13675 1.00000
  Dy6 Dy 0.64018 0.33719 0.80897 1.00000
  Dy7 Dy 0.86150 0.66360 0.02657 1.00000
  Dy8 Dy 0.36189 0.66447 0.52686 1.00000
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