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Pm3(ScU2)2

Alexandria ALEX

Alex-ID: agm012362020 · 空间群: P-1 (#2)

基础信息

化学式
Pm3(ScU2)2
Alex-ID
agm012362020
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
233.19
ų
晶胞参数 a
3.3274
Å
晶胞参数 b
5.9338
Å
晶胞参数 c
12.1069
Å
α 角
91.75
°
β 角
97.34
°
γ 角
99.94
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(ScU2)2
Pm
3.00 · 33.3%
Sc
2.00 · 22.2%
U
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2183
eV/atom
形成能
0.2183
eV/atom
校正后总能量
-70.1030
eV
原始总能量
-70.1030
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.2931
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1821_spg12

分解产物

Pm Sc U

计算时间

2024-06-01 14:25:20.602112

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: agm012362020).

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 agm012362020
data_agm012362020
_cell_length_a     3.32741
_cell_length_b     5.93377
_cell_length_c     12.10689
_cell_angle_alpha  91.74512
_cell_angle_beta   97.34203
_cell_angle_gamma  99.93668
_cell_volume       233.18594
_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
  Pm1 Pm 0.56390 0.96830 0.25323 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.43610 0.03170 0.74677 1.00000
  Sc1 Sc 0.77029 0.48026 0.12823 1.00000
  Sc2 Sc 0.22971 0.51974 0.87177 1.00000
  U1 U 0.72868 0.55346 0.62674 1.00000
  U2 U 0.27132 0.44654 0.37326 1.00000
  U3 U 0.92003 0.20425 0.52093 1.00000
  U4 U 0.07997 0.79575 0.47907 1.00000
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