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Sr2ZrUS6

Alexandria ALEX

Alex-ID: agm017393515 · 空间群: P2_1/c (#14)

基础信息

化学式
Sr2ZrUS6
Alex-ID
agm017393515
元素数
4
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
504.31
ų
晶胞参数 a
6.8825
Å
晶胞参数 b
7.3223
Å
晶胞参数 c
12.0977
Å
α 角
90.00
°
β 角
124.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2ZrUS6
Sr
4.00 · 20.0%
Zr
2.00 · 10.0%
U
2.00 · 10.0%
S
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-2.1235
eV/atom
校正后总能量
-138.4309
eV
原始总能量
-130.4694
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
12.4723
总磁矩
4.0107
μB

其他信息

原型 ID

ABC2D6_315_spg14

分解产物

Sr(ZrS2)4 Sr5(US4)3 U2S3 SrS

计算时间

2024-11-27 05:27:14.392890

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: agm017393515).

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 agm017393515
data_agm017393515
_cell_length_a     6.88251
_cell_length_b     7.32227
_cell_length_c     12.09768
_cell_angle_alpha  90.00000
_cell_angle_beta   124.18872
_cell_angle_gamma  90.00000
_cell_volume       504.31384
_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
  Sr1 Sr 0.22278 0.57931 0.74869 1.00000
  Sr2 Sr 0.22278 0.92069 0.24869 1.00000
  Sr3 Sr 0.77722 0.42069 0.25131 1.00000
  Sr4 Sr 0.77722 0.07931 0.75131 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  S1 S 0.13474 0.79891 0.94578 1.00000
  S2 S 0.13474 0.70109 0.44578 1.00000
  S3 S 0.86526 0.20109 0.05422 1.00000
  S4 S 0.86526 0.29891 0.55422 1.00000
  S5 S 0.75021 0.80684 0.55390 1.00000
  S6 S 0.75021 0.69316 0.05390 1.00000
  S7 S 0.24979 0.19316 0.44610 1.00000
  S8 S 0.24979 0.30684 0.94610 1.00000
  S9 S 0.34906 0.97314 0.74538 1.00000
  S10 S 0.34906 0.52686 0.24538 1.00000
  S11 S 0.65094 0.02686 0.25462 1.00000
  S12 S 0.65094 0.47314 0.75462 1.00000
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