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CeNd2DyS4

Alexandria ALEX

Alex-ID: agm048017207 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
CeNd2DyS4
Alex-ID
agm048017207
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
366.70
ų
晶胞参数 a
8.0333
Å
晶胞参数 b
8.0333
Å
晶胞参数 c
8.0333
Å
α 角
120.14
°
β 角
119.82
°
γ 角
90.04
°

组成

元素组成（原子分数）
组成信息
化学式
CeNd2DyS4
Ce
2.00 · 12.5%
Nd
4.00 · 25.0%
Dy
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0068
eV/atom
形成能
-2.3566
eV/atom
校正后总能量
-110.8892
eV
原始总能量
-105.5815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
14.2810
总磁矩
1.1611
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

CeDy2S3 CeNd3S4 Nd4DyS5

计算时间

2025-02-28 20:28:39

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: agm048017207).

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 agm048017207
data_agm048017207
_cell_length_a     8.03325
_cell_length_b     8.03325
_cell_length_c     8.03325
_cell_angle_alpha  120.13540
_cell_angle_beta   119.81805
_cell_angle_gamma  90.04054
_cell_volume       366.69719
_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
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  S1 S 0.73818 0.74836 0.98982 1.00000
  S2 S 0.25853 0.74836 0.51018 1.00000
  S3 S 0.74147 0.25164 0.48982 1.00000
  S4 S 0.26182 0.25164 0.01018 1.00000
  S5 S 0.25514 0.25803 0.50289 1.00000
  S6 S 0.25514 0.75225 0.99711 1.00000
  S7 S 0.74486 0.24775 0.00289 1.00000
  S8 S 0.74486 0.74197 0.49711 1.00000
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