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Nd(Y3Th)2

Alexandria ALEX

Alex-ID: agm005643078 · 空间群: C2/c (#15)

基础信息

化学式
Nd(Y3Th)2
Alex-ID
agm005643078
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
588.45
ų
晶胞参数 a
9.2317
Å
晶胞参数 b
10.9189
Å
晶胞参数 c
10.9189
Å
α 角
109.43
°
β 角
118.41
°
γ 角
118.41
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Y3Th)2
Nd
2.00 · 11.1%
Y
12.00 · 66.7%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1453
eV/atom
形成能
0.1337
eV/atom
校正后总能量
-114.3847
eV
原始总能量
-114.3847
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
31.2250
总磁矩
0.0008
μB

其他信息

原型 ID

AB2C6_3453_spg15

分解产物

Y2Th NdY2

计算时间

2023-07-10 15:55:44.528850

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: agm005643078).

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 agm005643078
data_agm005643078
_cell_length_a     9.23170
_cell_length_b     10.91887
_cell_length_c     10.91887
_cell_angle_alpha  109.43051
_cell_angle_beta   118.41366
_cell_angle_gamma  118.41367
_cell_volume       588.45235
_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 0.25000 0.75727 0.24273 1.00000
  Nd2 Nd 0.75000 0.24273 0.75727 1.00000
  Y1 Y 0.34065 0.34322 0.50694 1.00000
  Y2 Y 0.15935 0.49306 0.65678 1.00000
  Y3 Y 0.65935 0.65678 0.49306 1.00000
  Y4 Y 0.84065 0.50694 0.34322 1.00000
  Y5 Y 0.91452 0.07903 0.58067 1.00000
  Y6 Y 0.58548 0.41933 0.92097 1.00000
  Y7 Y 0.08548 0.92097 0.41933 1.00000
  Y8 Y 0.41452 0.58067 0.07903 1.00000
  Y9 Y 0.15884 0.16149 0.99455 1.00000
  Y10 Y 0.34116 0.00545 0.83851 1.00000
  Y11 Y 0.84116 0.83851 0.00545 1.00000
  Y12 Y 0.65884 0.99455 0.16149 1.00000
  Th1 Th 0.00283 0.33833 0.17656 1.00000
  Th2 Th 0.49717 0.82344 0.66167 1.00000
  Th3 Th 0.99717 0.66167 0.82344 1.00000
  Th4 Th 0.50283 0.17656 0.33833 1.00000
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