U5Pt

Alexandria ALEX

Alex-ID: agm070358243 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

U5Pt

Alex-ID

agm070358243

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

487.69

Å³

晶胞参数 a

5.7618

晶胞参数 b

8.5280

晶胞参数 c

9.9647

α 角

90.00

β 角

84.89

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

U5Pt

20.00 · 83.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.1360

eV/atom

形成能

-0.1105

eV/atom

校正后总能量

-252.7677

原始总能量

-252.7677

电子结构

间接带隙

0.0000

直接带隙

0.0051

费米能级态密度

62.0445

总磁矩

-0.0032

μB

其他信息

原型 ID

AB5_1730_spg14

分解产物

UPt U

计算时间

2024-08-18 12:36:47.061573

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: agm070358243).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070358243
data_agm070358243
_cell_length_a     5.76185
_cell_length_b     8.52796
_cell_length_c     9.96469
_cell_angle_alpha  90.00007
_cell_angle_beta   84.89485
_cell_angle_gamma  89.98106
_cell_volume       487.69000
_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
  U1 U 0.31361 0.80521 0.34590 1.00000
  U2 U 0.68639 0.19479 0.65410 1.00000
  U3 U 0.31389 0.69500 0.84581 1.00000
  U4 U 0.68611 0.30500 0.15419 1.00000
  U5 U 0.60975 0.59383 0.12037 1.00000
  U6 U 0.39025 0.40617 0.87963 1.00000
  U7 U 0.60978 0.90604 0.62031 1.00000
  U8 U 0.39022 0.09396 0.37969 1.00000
  U9 U 0.85351 0.56855 0.87869 1.00000
  U10 U 0.14649 0.43145 0.12131 1.00000
  U11 U 0.85349 0.93134 0.37855 1.00000
  U12 U 0.14651 0.06866 0.62145 1.00000
  U13 U 0.36861 0.44324 0.39912 1.00000
  U14 U 0.63139 0.55676 0.60088 1.00000
  U15 U 0.36851 0.05678 0.89902 1.00000
  U16 U 0.63149 0.94322 0.10098 1.00000
  U17 U 0.18182 0.37794 0.64823 1.00000
  U18 U 0.81818 0.62206 0.35177 1.00000
  U19 U 0.18179 0.12218 0.14818 1.00000
  U20 U 0.81821 0.87782 0.85182 1.00000
  Pt1 Pt 0.90984 0.21450 0.90257 1.00000
  Pt2 Pt 0.09016 0.78550 0.09743 1.00000
  Pt3 Pt 0.91008 0.28543 0.40254 1.00000
  Pt4 Pt 0.08992 0.71457 0.59746 1.00000

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