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Ce2DyYS4

Alexandria ALEX

Alex-ID: agm044110998 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Ce2DyYS4
Alex-ID
agm044110998
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
353.54
ų
晶胞参数 a
7.9369
Å
晶胞参数 b
7.9369
Å
晶胞参数 c
7.9369
Å
α 角
120.01
°
β 角
119.99
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2DyYS4
Ce
4.00 · 25.0%
Dy
2.00 · 12.5%
Y
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-2.3616
eV/atom
校正后总能量
-116.6747
eV
原始总能量
-111.3671
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
22.4006
总磁矩
2.7241
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

Ce2YS3 CeY2S3 CeDy2S3

计算时间

2024-11-13 18:39:38.781852

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: agm044110998).

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 agm044110998
data_agm044110998
_cell_length_a     7.93689
_cell_length_b     7.93689
_cell_length_c     7.93689
_cell_angle_alpha  120.00741
_cell_angle_beta   119.99183
_cell_angle_gamma  90.00066
_cell_volume       353.54041
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25410 0.24657 0.00753 1.00000
  S2 S 0.73904 0.24657 0.49247 1.00000
  S3 S 0.26096 0.75343 0.50753 1.00000
  S4 S 0.74590 0.75343 0.99247 1.00000
  S5 S 0.25376 0.24691 0.49315 1.00000
  S6 S 0.25376 0.76061 0.00685 1.00000
  S7 S 0.74624 0.23939 0.99315 1.00000
  S8 S 0.74624 0.75309 0.50685 1.00000
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