导航

HEAS Data Platform · 材料科学计算数据库

U8Ge2Pt

Alexandria ALEX

Alex-ID: agm014037587 · 空间群: P-1 (#2)

基础信息

化学式
U8Ge2Pt
Alex-ID
agm014037587
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
219.53
ų
晶胞参数 a
4.9981
Å
晶胞参数 b
6.9495
Å
晶胞参数 c
7.2280
Å
α 角
112.99
°
β 角
106.49
°
γ 角
90.56
°

组成

元素组成(原子分数)
组成信息
化学式
U8Ge2Pt
U
8.00 · 72.7%
Ge
2.00 · 18.2%
Pt
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0399
eV/atom
形成能
-0.2512
eV/atom
校正后总能量
-108.3915
eV
原始总能量
-108.3914
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
23.3862
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_134_spg2

分解产物

U2Ge U UPt

计算时间

2024-10-26 19:31:45.133438

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: agm014037587).

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 agm014037587
data_agm014037587
_cell_length_a     4.99806
_cell_length_b     6.94948
_cell_length_c     7.22798
_cell_angle_alpha  112.98911
_cell_angle_beta   106.48711
_cell_angle_gamma  90.56487
_cell_volume       219.53282
_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 0.37218 0.52877 0.83753 1.00000
  U2 U 0.69074 0.88233 0.36063 1.00000
  U3 U 0.85194 0.84302 0.71527 1.00000
  U4 U 0.97896 0.26255 0.96364 1.00000
  U5 U 0.14806 0.15698 0.28473 1.00000
  U6 U 0.30926 0.11767 0.63937 1.00000
  U7 U 0.62782 0.47123 0.16247 1.00000
  U8 U 0.02104 0.73745 0.03636 1.00000
  Ge1 Ge 0.76583 0.36128 0.57155 1.00000
  Ge2 Ge 0.23417 0.63872 0.42845 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
获取直接链接