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Nd3(YTh2)2

Alexandria ALEX

Alex-ID: agm005663136 · 空间群: P-1 (#2)

基础信息

化学式
Nd3(YTh2)2
Alex-ID
agm005663136
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
298.81
ų
晶胞参数 a
6.2540
Å
晶胞参数 b
6.2439
Å
晶胞参数 c
12.9819
Å
α 角
118.51
°
β 角
104.09
°
γ 角
119.96
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3(YTh2)2
Nd
3.00 · 33.3%
Y
2.00 · 22.2%
Th
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0780
eV/atom
形成能
0.0701
eV/atom
校正后总能量
-56.3022
eV
原始总能量
-56.3022
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.2530
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_284_spg2

分解产物

Y2Th3 Nd Th

计算时间

2023-06-29 06:34:38.911728

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: agm005663136).

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 agm005663136
data_agm005663136
_cell_length_a     6.25397
_cell_length_b     6.24388
_cell_length_c     12.98188
_cell_angle_alpha  118.51183
_cell_angle_beta   104.08864
_cell_angle_gamma  119.95981
_cell_volume       298.80708
_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 0.55638 0.11086 0.66941 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.44362 0.88914 0.33059 1.00000
  Y1 Y 0.77277 0.54788 0.33088 1.00000
  Y2 Y 0.22723 0.45212 0.66912 1.00000
  Th1 Th 0.66356 0.33402 0.00044 1.00000
  Th2 Th 0.33644 0.66598 0.99956 1.00000
  Th3 Th 0.89453 0.79222 0.66930 1.00000
  Th4 Th 0.10547 0.20778 0.33070 1.00000
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