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Zr3Sc2UP6

Alexandria ALEX

Alex-ID: agm029314829 · 空间群: C2/m (#12)

基础信息

化学式
Zr3Sc2UP6
Alex-ID
agm029314829
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
228.26
ų
晶胞参数 a
8.4440
Å
晶胞参数 b
8.4440
Å
晶胞参数 c
7.5658
Å
α 角
76.75
°
β 角
103.25
°
γ 角
154.19
°

组成

元素组成(原子分数)
组成信息
化学式
Zr3Sc2UP6
Zr
3.00 · 25.0%
Sc
2.00 · 16.7%
U
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0077
eV/atom
形成能
-1.3648
eV/atom
校正后总能量
-98.4326
eV
原始总能量
-98.4326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
8.3560
总磁矩
1.5603
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

ZrP ZrSc3P4 ZrUP2

计算时间

2025-04-01 16:07:32

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: agm029314829).

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 agm029314829
data_agm029314829
_cell_length_a     8.44403
_cell_length_b     8.44403
_cell_length_c     7.56578
_cell_angle_alpha  76.74678
_cell_angle_beta   103.25322
_cell_angle_gamma  154.19218
_cell_volume       228.26481
_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
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16831 0.83169 0.83122 1.00000
  Zr3 Zr 0.83169 0.16831 0.16878 1.00000
  Sc1 Sc 0.16979 0.83021 0.33883 1.00000
  Sc2 Sc 0.83021 0.16979 0.66117 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  P1 P 0.66802 0.33198 0.08524 1.00000
  P2 P 0.33297 0.66703 0.41777 1.00000
  P3 P 0.33198 0.66802 0.91476 1.00000
  P4 P 0.99914 0.00086 0.74456 1.00000
  P5 P 0.00086 0.99914 0.25544 1.00000
  P6 P 0.66703 0.33297 0.58223 1.00000
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