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Na3UCr3S8

Alexandria ALEX

Alex-ID: agm045708398 · 空间群: R-3m (#166)

基础信息

化学式
Na3UCr3S8
Alex-ID
agm045708398
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
301.30
ų
晶胞参数 a
7.8598
Å
晶胞参数 b
7.8598
Å
晶胞参数 c
7.8598
Å
α 角
54.74
°
β 角
54.74
°
γ 角
54.74
°

组成

元素组成(原子分数)
组成信息
化学式
Na3UCr3S8
Na
3.00 · 20.0%
U
1.00 · 6.7%
Cr
3.00 · 20.0%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0218
eV/atom
形成能
-1.3750
eV/atom
校正后总能量
-97.7601
eV
原始总能量
-92.4524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.9264
总磁矩
11.0164
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

Na2U(CrS3)2 NaCrS2

计算时间

2024-12-03 11:13:48

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: agm045708398).

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 agm045708398
data_agm045708398
_cell_length_a     7.85981
_cell_length_b     7.85981
_cell_length_c     7.85981
_cell_angle_alpha  54.74359
_cell_angle_beta   54.74359
_cell_angle_gamma  54.74359
_cell_volume       301.30357
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  S1 S 0.26906 0.26906 0.26906 1.00000
  S2 S 0.73094 0.73094 0.73094 1.00000
  S3 S 0.75161 0.75161 0.28498 1.00000
  S4 S 0.24839 0.24839 0.71502 1.00000
  S5 S 0.28498 0.75161 0.75161 1.00000
  S6 S 0.71502 0.24839 0.24839 1.00000
  S7 S 0.75161 0.28498 0.75161 1.00000
  S8 S 0.24839 0.71502 0.24839 1.00000
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