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NaU(SbS3)2

Alexandria ALEX

Alex-ID: agm004959629 · 空间群: R3 (#146)

基础信息

化学式
NaU(SbS3)2
Alex-ID
agm004959629
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
272.62
ų
晶胞参数 a
7.0794
Å
晶胞参数 b
7.0795
Å
晶胞参数 c
7.4943
Å
α 角
89.99
°
β 角
118.19
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
NaU(SbS3)2
Na
1.00 · 10.0%
U
1.00 · 10.0%
Sb
2.00 · 20.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0351
eV/atom
形成能
-1.1317
eV/atom
校正后总能量
-56.9341
eV
原始总能量
-52.9533
eV

电子结构

间接带隙
0.4245
eV
直接带隙
0.4290
eV
费米能级态密度
0.5188
总磁矩
1.0057
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

US2 US3 Sb2S3 NaSbS2

计算时间

2022-07-27 10:09:12.499560

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: agm004959629).

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 agm004959629
data_agm004959629
_cell_length_a     7.07942
_cell_length_b     7.07950
_cell_length_c     7.49430
_cell_angle_alpha  89.98923
_cell_angle_beta   118.18885
_cell_angle_gamma  120.00874
_cell_volume       272.62191
_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 0.00722 0.50309 0.49657 1.00000
  U1 U 0.97588 0.98745 0.94914 1.00000
  Sb1 Sb 0.62121 0.81010 0.41730 1.00000
  Sb2 Sb 0.63153 0.31528 0.93263 1.00000
  S1 S 0.51038 0.89583 0.67403 1.00000
  S2 S 0.46273 0.11087 0.16155 1.00000
  S3 S 0.82475 0.71290 0.16148 1.00000
  S4 S 0.06481 0.35084 0.16153 1.00000
  S5 S 0.79234 0.61355 0.67416 1.00000
  S6 S 0.07472 0.17776 0.67411 1.00000
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