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Pu(ScTe2)2

Alexandria ALEX

Alex-ID: agm003454146 · 空间群: Cmcm (#63)

基础信息

化学式
Pu(ScTe2)2
Alex-ID
agm003454146
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
414.68
ų
晶胞参数 a
4.1959
Å
晶胞参数 b
7.1748
Å
晶胞参数 c
14.4041
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pu(ScTe2)2
Pu
2.00 · 14.3%
Sc
4.00 · 28.6%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-1.1529
eV/atom
校正后总能量
-95.2639
eV
原始总能量
-95.2639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
33.8601
总磁矩
11.3789
μB

其他信息

原型 ID

AB2C4_20_spg63

分解产物

Pu3Te4 Sc3Te4

计算时间

2022-03-01 02:46:06.368720

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: agm003454146).

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 agm003454146
data_agm003454146
_cell_length_a     4.19590
_cell_length_b     7.17483
_cell_length_c     14.40413
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.00197
_cell_volume       414.68252
_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
  Pu1 Pu 0.61887 0.23774 0.75000 1.00000
  Pu2 Pu 0.38113 0.76226 0.25000 1.00000
  Sc1 Sc 0.13252 0.26505 0.43442 1.00000
  Sc2 Sc 0.86748 0.73495 0.93442 1.00000
  Sc3 Sc 0.13252 0.26505 0.06558 1.00000
  Sc4 Sc 0.86748 0.73495 0.56558 1.00000
  Te1 Te 0.77202 0.54404 0.11732 1.00000
  Te2 Te 0.77202 0.54404 0.38268 1.00000
  Te3 Te 0.22798 0.45596 0.88268 1.00000
  Te4 Te 0.22798 0.45596 0.61732 1.00000
  Te5 Te 0.94802 0.89604 0.75000 1.00000
  Te6 Te 0.05198 0.10396 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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