Nd3Dy6Tl

Alexandria ALEX

Alex-ID: agm005996331 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Nd3Dy6Tl

Alex-ID

agm005996331

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

641.52

Å³

晶胞参数 a

3.5281

晶胞参数 b

12.8531

晶胞参数 c

14.4211

α 角

101.19

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd3Dy6Tl

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1072

eV/atom

形成能

0.0214

eV/atom

校正后总能量

-88.1844

原始总能量

-88.1844

电子结构

间接带隙

0.0000

直接带隙

0.0090

费米能级态密度

27.3630

总磁矩

0.0008

μB

其他信息

原型 ID

AB3C6_705_spg11

分解产物

Nd2Dy7 NdDy8 Nd5Tl3

计算时间

2023-09-18 10:51:48

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: agm005996331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005996331
data_agm005996331
_cell_length_a     3.52808
_cell_length_b     12.85312
_cell_length_c     14.42109
_cell_angle_alpha  101.19135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.51565
_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
  Nd1 Nd 0.75000 0.42149 0.90192 1.00000
  Nd2 Nd 0.25000 0.57851 0.09808 1.00000
  Nd3 Nd 0.75000 0.63273 0.50549 1.00000
  Nd4 Nd 0.25000 0.36727 0.49451 1.00000
  Nd5 Nd 0.75000 0.07587 0.10148 1.00000
  Nd6 Nd 0.25000 0.92413 0.89852 1.00000
  Dy1 Dy 0.75000 0.48756 0.69037 1.00000
  Dy2 Dy 0.25000 0.51244 0.30963 1.00000
  Dy3 Dy 0.75000 0.80958 0.07849 1.00000
  Dy4 Dy 0.25000 0.19042 0.92151 1.00000
  Dy5 Dy 0.75000 0.34317 0.11733 1.00000
  Dy6 Dy 0.25000 0.65683 0.88267 1.00000
  Dy7 Dy 0.75000 0.75825 0.31281 1.00000
  Dy8 Dy 0.25000 0.24175 0.68719 1.00000
  Dy9 Dy 0.75000 0.10718 0.45788 1.00000
  Dy10 Dy 0.25000 0.89282 0.54212 1.00000
  Dy11 Dy 0.75000 0.77265 0.71638 1.00000
  Dy12 Dy 0.25000 0.22735 0.28362 1.00000
  Tl1 Tl 0.75000 0.03570 0.72716 1.00000
  Tl2 Tl 0.25000 0.96430 0.27284 1.00000

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