导航

HEAS Data Platform · 材料科学计算数据库

U5(PaS6)2

Alexandria ALEX

Alex-ID: agm003370259 · 空间群: C2/m (#12)

基础信息

化学式
U5(PaS6)2
Alex-ID
agm003370259
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
470.00
ų
晶胞参数 a
7.2195
Å
晶胞参数 b
8.4455
Å
晶胞参数 c
8.9011
Å
α 角
105.04
°
β 角
90.00
°
γ 角
115.30
°

组成

元素组成(原子分数)
组成信息
化学式
U5(PaS6)2
U
5.00 · 26.3%
Pa
2.00 · 10.5%
S
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1491
eV/atom
形成能
-1.7858
eV/atom
校正后总能量
-158.8972
eV
原始总能量
-150.9357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
39.3017
总磁矩
-16.0463
μB

其他信息

原型 ID

A2B5C12_37_spg12

分解产物

U(Pa2S5)2 U2PaS6 U2S3

计算时间

2022-02-08 12:53:05.174419

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: agm003370259).

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 agm003370259
data_agm003370259
_cell_length_a     7.21949
_cell_length_b     8.44545
_cell_length_c     8.90105
_cell_angle_alpha  105.03742
_cell_angle_beta   90.00000
_cell_angle_gamma  115.30387
_cell_volume       470.00377
_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 0.29807 0.59614 0.63874 1.00000
  U2 U 0.31640 0.63281 0.17690 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.68360 0.36719 0.82310 1.00000
  U5 U 0.70193 0.40386 0.36126 1.00000
  Pa1 Pa 0.73888 1.00000 1.00000 1.00000
  Pa2 Pa 0.26112 0.00000 0.00000 1.00000
  S1 S 0.97565 0.95130 0.19450 1.00000
  S2 S 0.08824 0.63755 0.89928 1.00000
  S3 S 0.54930 0.63755 0.89928 1.00000
  S4 S 0.10052 0.70242 0.43892 1.00000
  S5 S 0.60189 0.70242 0.43892 1.00000
  S6 S 0.49430 0.98859 0.75739 1.00000
  S7 S 0.50570 0.01141 0.24261 1.00000
  S8 S 0.89948 0.29758 0.56108 1.00000
  S9 S 0.39811 0.29758 0.56108 1.00000
  S10 S 0.91176 0.36245 0.10072 1.00000
  S11 S 0.45070 0.36245 0.10072 1.00000
  S12 S 0.02435 0.04870 0.80550 1.00000
获取直接链接