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USb(H3Pt)2

Alexandria ALEX

Alex-ID: agm007706455 · 空间群: C2/c (#15)

基础信息

化学式
USb(H3Pt)2
Alex-ID
agm007706455
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
220.86
ų
晶胞参数 a
6.1568
Å
晶胞参数 b
6.1568
Å
晶胞参数 c
6.4617
Å
α 角
82.11
°
β 角
82.11
°
γ 角
111.59
°

组成

元素组成(原子分数)
组成信息
化学式
USb(H3Pt)2
U
2.00 · 10.0%
Sb
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1653
eV/atom
形成能
-0.1319
eV/atom
校正后总能量
-96.6881
eV
原始总能量
-96.6881
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0343
eV
费米能级态密度
15.1691
总磁矩
5.0111
μB

其他信息

原型 ID

ABC2D6_494_spg15

分解产物

U(H3Pt)4 U4H15 UPt3 Sb2Pt

计算时间

2024-02-09 02:52:31

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: agm007706455).

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 agm007706455
data_agm007706455
_cell_length_a     6.15677
_cell_length_b     6.15677
_cell_length_c     6.46165
_cell_angle_alpha  82.11225
_cell_angle_beta   82.11225
_cell_angle_gamma  111.59209
_cell_volume       220.85586
_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 0.14429 0.85571 0.75000 1.00000
  U2 U 0.85571 0.14429 0.25000 1.00000
  Sb1 Sb 0.62774 0.37226 0.75000 1.00000
  Sb2 Sb 0.37226 0.62774 0.25000 1.00000
  H1 H 0.56183 0.93828 0.58647 1.00000
  H2 H 0.06172 0.43817 0.91353 1.00000
  H3 H 0.43817 0.06172 0.41353 1.00000
  H4 H 0.93828 0.56183 0.08647 1.00000
  H5 H 0.87780 0.81269 0.50670 1.00000
  H6 H 0.18731 0.12220 0.99330 1.00000
  H7 H 0.12220 0.18731 0.49330 1.00000
  H8 H 0.81269 0.87780 0.00670 1.00000
  H9 H 0.40711 0.68836 0.89750 1.00000
  H10 H 0.31164 0.59289 0.60250 1.00000
  H11 H 0.59289 0.31164 0.10250 1.00000
  H12 H 0.68836 0.40711 0.39750 1.00000
  Pt1 Pt 0.92903 0.66671 0.31515 1.00000
  Pt2 Pt 0.33329 0.07097 0.18485 1.00000
  Pt3 Pt 0.07097 0.33329 0.68485 1.00000
  Pt4 Pt 0.66671 0.92903 0.81515 1.00000
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