导航

HEAS Data Platform · 材料科学计算数据库

Ce3Pr(YS3)2

Alexandria ALEX

Alex-ID: agm034762620 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Pr(YS3)2
Alex-ID
agm034762620
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
272.48
ų
晶胞参数 a
8.9640
Å
晶胞参数 b
8.9640
Å
晶胞参数 c
8.0375
Å
α 角
76.90
°
β 角
103.10
°
γ 角
154.29
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Pr(YS3)2
Ce
3.00 · 25.0%
Pr
1.00 · 8.3%
Y
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-2.3621
eV/atom
校正后总能量
-88.6218
eV
原始总能量
-84.6410
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
16.7987
总磁矩
2.2892
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Ce6PrYS8 CeY2S3 CePr4S5

计算时间

2025-01-25 07:52:01

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: agm034762620).

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 agm034762620
data_agm034762620
_cell_length_a     8.96404
_cell_length_b     8.96404
_cell_length_c     8.03753
_cell_angle_alpha  76.89664
_cell_angle_beta   103.10336
_cell_angle_gamma  154.29205
_cell_volume       272.47905
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16615 0.83385 0.33529 1.00000
  Ce3 Ce 0.83385 0.16615 0.66471 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83429 0.16571 0.16976 1.00000
  Y2 Y 0.16571 0.83429 0.83024 1.00000
  S1 S 0.32927 0.67073 0.92156 1.00000
  S2 S 0.66720 0.33280 0.59138 1.00000
  S3 S 0.67073 0.32927 0.07844 1.00000
  S4 S 0.00267 0.99733 0.74735 1.00000
  S5 S 0.99733 0.00267 0.25265 1.00000
  S6 S 0.33280 0.66720 0.40862 1.00000
获取直接链接