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ErPu2CuS5

Alexandria ALEX

Alex-ID: agm005157978 · 空间群: Cmc2_1 (#36)

基础信息

化学式
ErPu2CuS5
Alex-ID
agm005157978
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
364.72
ų
晶胞参数 a
3.8238
Å
晶胞参数 b
8.3933
Å
晶胞参数 c
11.6708
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.17
°

组成

元素组成(原子分数)
组成信息
化学式
ErPu2CuS5
Er
2.00 · 11.1%
Pu
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
-1.8897
eV/atom
校正后总能量
-150.0619
eV
原始总能量
-143.4273
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
34.8182
总磁矩
20.0002
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

ErCuS2 Pu2S3

计算时间

2023-01-19 13:53:12.919207

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: agm005157978).

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 agm005157978
data_agm005157978
_cell_length_a     3.82376
_cell_length_b     8.39333
_cell_length_c     11.67083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.16672
_cell_volume       364.71751
_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
  Er1 Er 0.81776 0.63552 0.52637 1.00000
  Er2 Er 0.18224 0.36448 0.02637 1.00000
  Pu1 Pu 0.89037 0.78074 0.84666 1.00000
  Pu2 Pu 0.11591 0.23182 0.69232 1.00000
  Pu3 Pu 0.10963 0.21926 0.34666 1.00000
  Pu4 Pu 0.88409 0.76818 0.19232 1.00000
  Cu1 Cu 0.55209 0.10417 0.92470 1.00000
  Cu2 Cu 0.44792 0.89583 0.42470 1.00000
  S1 S 0.34637 0.69274 0.01821 1.00000
  S2 S 0.68705 0.37409 0.85927 1.00000
  S3 S 0.49531 0.99063 0.74945 1.00000
  S4 S 0.30287 0.60574 0.68835 1.00000
  S5 S 0.98447 0.96894 0.51865 1.00000
  S6 S 0.65363 0.30726 0.51821 1.00000
  S7 S 0.31295 0.62591 0.35927 1.00000
  S8 S 0.50469 0.00937 0.24945 1.00000
  S9 S 0.69713 0.39426 0.18835 1.00000
  S10 S 0.01553 0.03106 0.01865 1.00000
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