CeEr2(PuS2)3

Alexandria ALEX

Alex-ID: agm024702583 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CeEr2(PuS2)3

Alex-ID

agm024702583

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

258.89

Å³

晶胞参数 a

6.8168

晶胞参数 b

6.8168

晶胞参数 c

6.8232

α 角

80.42

β 角

99.58

γ 角

59.99

组成

元素组成（原子分数）

组成信息

化学式

CeEr2(PuS2)3

1.00 · 8.3%

2.00 · 16.7%

3.00 · 25.0%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0028

eV/atom

形成能

-2.2287

eV/atom

校正后总能量

-109.5646

原始总能量

-105.5838

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.4296

总磁矩

17.8314

μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

CeEr2(PuS2)3

计算时间

2025-01-07 03:08:36

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: agm024702583).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm024702583
data_agm024702583
_cell_length_a     6.81684
_cell_length_b     6.81684
_cell_length_c     6.82318
_cell_angle_alpha  80.41808
_cell_angle_beta   99.58192
_cell_angle_gamma  59.98883
_cell_volume       258.89135
_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 0.00000 1.00000
  Er1 Er 0.33250 0.33250 0.00000 1.00000
  Er2 Er 0.66750 0.66750 0.00000 1.00000
  Pu1 Pu 0.16425 0.16425 0.50000 1.00000
  Pu2 Pu 0.83575 0.83575 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  S1 S 0.42354 0.91683 0.24876 1.00000
  S2 S 0.25909 0.74091 0.75454 1.00000
  S3 S 0.57646 0.08317 0.75124 1.00000
  S4 S 0.08317 0.57646 0.24876 1.00000
  S5 S 0.74091 0.25909 0.24546 1.00000
  S6 S 0.91683 0.42354 0.75124 1.00000

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