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NaDy4S5

Alexandria ALEX

Alex-ID: agm006127248 · 空间群: Immm (#71)

基础信息

化学式
NaDy4S5
Alex-ID
agm006127248
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
213.64
ų
晶胞参数 a
3.9262
Å
晶胞参数 b
5.5186
Å
晶胞参数 c
10.4253
Å
α 角
105.35
°
β 角
100.85
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaDy4S5
Na
1.00 · 10.0%
Dy
4.00 · 40.0%
S
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-2.2721
eV/atom
校正后总能量
-63.0926
eV
原始总能量
-59.7753
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
2.3764
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

NaDy5S6 NaDy3S4

计算时间

2023-10-17 15:11:07

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: agm006127248).

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 agm006127248
data_agm006127248
_cell_length_a     3.92624
_cell_length_b     5.51857
_cell_length_c     10.42530
_cell_angle_alpha  105.34748
_cell_angle_beta   100.85379
_cell_angle_gamma  90.00000
_cell_volume       213.63872
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.39936 0.39936 0.79872 1.00000
  Dy2 Dy 0.79618 0.79618 0.59236 1.00000
  Dy3 Dy 0.20382 0.20382 0.40764 1.00000
  Dy4 Dy 0.60064 0.60064 0.20128 1.00000
  S1 S 0.60392 0.10392 0.20784 1.00000
  S2 S 0.80153 0.30153 0.60306 1.00000
  S3 S 0.19847 0.69847 0.39694 1.00000
  S4 S 0.00000 0.50000 0.00000 1.00000
  S5 S 0.39608 0.89608 0.79216 1.00000
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