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NaUSe2S

Alexandria ALEX

Alex-ID: agm005014707 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
NaUSe2S
Alex-ID
agm005014707
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
265.77
ų
晶胞参数 a
4.1165
Å
晶胞参数 b
6.8217
Å
晶胞参数 c
9.9269
Å
α 角
90.00
°
β 角
90.00
°
γ 角
107.56
°

组成

元素组成（原子分数）
组成信息
化学式
NaUSe2S
Na
2.00 · 20.0%
U
2.00 · 20.0%
Se
4.00 · 40.0%
S
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-1.2621
eV/atom
校正后总能量
-60.0524
eV
原始总能量
-58.7254
eV

电子结构

间接带隙
0.0037
eV
直接带隙
0.0153
eV
费米能级态密度
8.7198
总磁矩
2.0001
μB

其他信息

原型 ID

ABCD2_1597_spg63

分解产物

USe3 Na3(US3)2 Na3USe4 US2

计算时间

2022-07-04 16:13:10.657060

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: agm005014707).

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 agm005014707
data_agm005014707
_cell_length_a     4.11645
_cell_length_b     6.82175
_cell_length_c     9.92692
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.56065
_cell_volume       265.77095
_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 0.27646 0.55292 0.75000 1.00000
  Na2 Na 0.72354 0.44708 0.25000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63284 0.26568 0.56249 1.00000
  Se2 Se 0.36716 0.73432 0.43751 1.00000
  Se3 Se 0.36716 0.73432 0.06249 1.00000
  Se4 Se 0.63284 0.26568 0.93751 1.00000
  S1 S 0.93491 0.86982 0.75000 1.00000
  S2 S 0.06509 0.13018 0.25000 1.00000
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