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PuSc4Tl

Alexandria ALEX

Alex-ID: agm003746079 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PuSc4Tl
Alex-ID
agm003746079
元素数
3
位点数
12
空间群
P4/mmm (#123)
晶系
tetragonal
体积
289.33
ų
晶胞参数 a
5.2223
Å
晶胞参数 b
5.2224
Å
晶胞参数 c
10.6087
Å
α 角
90.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PuSc4Tl
Pu
2.00 · 16.7%
Sc
8.00 · 66.7%
Tl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.0474
eV/atom
校正后总能量
-84.6177
eV
原始总能量
-84.6177
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0067
eV
费米能级态密度
10.6115
总磁矩
9.5383
μB

其他信息

原型 ID

ABC4_1116_spg123

分解产物

Sc2Tl Pu Sc

计算时间

2022-04-22 01:16:27.981079

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: agm003746079).

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 agm003746079
data_agm003746079
_cell_length_a     5.22234
_cell_length_b     5.22236
_cell_length_c     10.60868
_cell_angle_alpha  89.99998
_cell_angle_beta   89.99340
_cell_angle_gamma  90.00001
_cell_volume       289.33011
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 1.00000 0.50000 0.16358 1.00000
  Sc2 Sc 0.50000 1.00000 0.83642 1.00000
  Sc3 Sc 0.50000 0.50000 0.33672 1.00000
  Sc4 Sc 1.00000 1.00000 0.66328 1.00000
  Sc5 Sc 0.00000 0.50000 0.83642 1.00000
  Sc6 Sc 0.50000 0.00000 0.16358 1.00000
  Sc7 Sc 0.50000 0.50000 0.66328 1.00000
  Sc8 Sc 0.00000 0.00000 0.33672 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
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