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U2H8Pt3

Alexandria ALEX

Alex-ID: agm006367481 · 空间群: C2/m (#12)

基础信息

化学式
U2H8Pt3
Alex-ID
agm006367481
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
125.81
ų
晶胞参数 a
5.9152
Å
晶胞参数 b
3.9817
Å
晶胞参数 c
6.3256
Å
α 角
71.64
°
β 角
66.51
°
γ 角
70.34
°

组成

元素组成(原子分数)
组成信息
化学式
U2H8Pt3
U
2.00 · 15.4%
H
8.00 · 61.5%
Pt
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0513
eV/atom
形成能
-0.2953
eV/atom
校正后总能量
-70.5967
eV
原始总能量
-70.5967
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
10.8484
总磁矩
4.8213
μB

其他信息

原型 ID

A2B3C8_525_spg2

分解产物

U(H3Pt)4 U4H15 UPt3

计算时间

2024-02-26 15:01:08

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: agm006367481).

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 agm006367481
data_agm006367481
_cell_length_a     5.91521
_cell_length_b     3.98169
_cell_length_c     6.32562
_cell_angle_alpha  71.63563
_cell_angle_beta   66.50729
_cell_angle_gamma  70.33787
_cell_volume       125.81294
_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 0.67553 0.28759 0.74947 1.00000
  U2 U 0.32447 0.71241 0.25053 1.00000
  H1 H 0.55205 0.14715 0.15393 1.00000
  H2 H 0.44795 0.85285 0.84607 1.00000
  H3 H 0.70921 0.67825 0.93405 1.00000
  H4 H 0.29079 0.32175 0.06595 1.00000
  H5 H 0.89492 0.78419 0.53722 1.00000
  H6 H 0.23287 0.53339 0.69801 1.00000
  H7 H 0.76713 0.46661 0.30199 1.00000
  H8 H 0.10508 0.21581 0.46278 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.25488 0.03892 0.66761 1.00000
  Pt3 Pt 0.74512 0.96108 0.33239 1.00000
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