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Nd2Dy3ThS6

Alexandria ALEX

Alex-ID: agm032167446 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd2Dy3ThS6
Alex-ID
agm032167446
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
267.87
ų
晶胞参数 a
6.8542
Å
晶胞参数 b
6.8542
Å
晶胞参数 c
6.9834
Å
α 角
80.53
°
β 角
99.47
°
γ 角
59.87
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Dy3ThS6
Nd
2.00 · 16.7%
Dy
3.00 · 25.0%
Th
1.00 · 8.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-2.3059
eV/atom
校正后总能量
-83.2141
eV
原始总能量
-79.2333
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
3.8605
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

NdTh3S4 NdDy4S5 Nd4DyS5

计算时间

2025-04-01 21:34:34

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: agm032167446).

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 agm032167446
data_agm032167446
_cell_length_a     6.85422
_cell_length_b     6.85422
_cell_length_c     6.98337
_cell_angle_alpha  80.53012
_cell_angle_beta   99.46988
_cell_angle_gamma  59.86565
_cell_volume       267.87279
_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 0.33332 0.33332 0.50000 1.00000
  Nd2 Nd 0.66668 0.66668 0.50000 1.00000
  Dy1 Dy 0.16969 0.16969 0.00000 1.00000
  Dy2 Dy 0.83031 0.83031 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.41893 0.91202 0.76389 1.00000
  S2 S 0.24201 0.75799 0.23330 1.00000
  S3 S 0.58107 0.08798 0.23611 1.00000
  S4 S 0.08798 0.58107 0.76389 1.00000
  S5 S 0.75799 0.24201 0.76670 1.00000
  S6 S 0.91202 0.41893 0.23611 1.00000
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