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Na2UBS5

Alexandria ALEX

Alex-ID: agm005155779 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Na2UBS5
Alex-ID
agm005155779
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
410.67
ų
晶胞参数 a
3.7867
Å
晶胞参数 b
8.7826
Å
晶胞参数 c
12.6459
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.45
°

组成

元素组成(原子分数)
组成信息
化学式
Na2UBS5
Na
4.00 · 22.2%
U
2.00 · 11.1%
B
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1527
eV/atom
形成能
-1.2908
eV/atom
校正后总能量
-105.7167
eV
原始总能量
-99.0821
eV

电子结构

间接带隙
0.0439
eV
直接带隙
0.0498
eV
费米能级态密度
8.0557
总磁矩
2.0000
μB

其他信息

原型 ID

ABC2D5_218_spg36

分解产物

Na3(US3)2 Na3B5S9 US3 Na3US4

计算时间

2023-01-21 02:53:01.156564

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: agm005155779).

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 agm005155779
data_agm005155779
_cell_length_a     3.78671
_cell_length_b     8.78256
_cell_length_c     12.64588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.44963
_cell_volume       410.67474
_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 0.89665 0.79329 0.84875 1.00000
  Na2 Na 0.09262 0.18523 0.66038 1.00000
  Na3 Na 0.10335 0.20671 0.34875 1.00000
  Na4 Na 0.90738 0.81477 0.16038 1.00000
  U1 U 0.80059 0.60119 0.54019 1.00000
  U2 U 0.19941 0.39881 0.04019 1.00000
  B1 B 0.57797 0.15594 0.90345 1.00000
  B2 B 0.42203 0.84406 0.40345 1.00000
  S1 S 0.34225 0.68451 0.01285 1.00000
  S2 S 0.68657 0.37314 0.88697 1.00000
  S3 S 0.51431 0.02862 0.79074 1.00000
  S4 S 0.30669 0.61339 0.68040 1.00000
  S5 S 0.94921 0.89841 0.50024 1.00000
  S6 S 0.65775 0.31549 0.51285 1.00000
  S7 S 0.31343 0.62686 0.38697 1.00000
  S8 S 0.48569 0.97138 0.29074 1.00000
  S9 S 0.69331 0.38661 0.18040 1.00000
  S10 S 0.05079 0.10159 0.00024 1.00000
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