导航

HEAS Data Platform · 材料科学计算数据库

Na2UGeSe5

Alexandria ALEX

Alex-ID: agm005149306 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Na2UGeSe5
Alex-ID
agm005149306
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
508.90
ų
晶胞参数 a
4.2441
Å
晶胞参数 b
9.2622
Å
晶胞参数 c
13.2997
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.24
°

组成

元素组成(原子分数)
组成信息
化学式
Na2UGeSe5
Na
4.00 · 22.2%
U
2.00 · 11.1%
Ge
2.00 · 11.1%
Se
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0717
eV/atom
形成能
-0.8399
eV/atom
校正后总能量
-87.1118
eV
原始总能量
-87.1118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0649
eV
费米能级态密度
8.8402
总磁矩
2.7716
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

Na2Ge2Se5 Na3(USe3)2 Na3U(GeSe3)2 GeSe2

计算时间

2023-01-16 10:56:15.640569

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: agm005149306).

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 agm005149306
data_agm005149306
_cell_length_a     4.24410
_cell_length_b     9.26220
_cell_length_c     13.29965
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.24461
_cell_volume       508.89974
_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 0.89332 0.78664 0.83703 1.00000
  Na2 Na 0.10276 0.20551 0.66189 1.00000
  Na3 Na 0.10668 0.21336 0.33703 1.00000
  Na4 Na 0.89724 0.79449 0.16189 1.00000
  U1 U 0.78305 0.56610 0.53605 1.00000
  U2 U 0.21695 0.43390 0.03605 1.00000
  Ge1 Ge 0.56541 0.13081 0.92624 1.00000
  Ge2 Ge 0.43459 0.86919 0.42624 1.00000
  Se1 Se 0.36108 0.72216 0.00374 1.00000
  Se2 Se 0.70112 0.40224 0.89055 1.00000
  Se3 Se 0.50614 0.01227 0.76955 1.00000
  Se4 Se 0.28785 0.57570 0.67061 1.00000
  Se5 Se 0.94586 0.89172 0.52830 1.00000
  Se6 Se 0.63892 0.27784 0.50374 1.00000
  Se7 Se 0.29888 0.59776 0.39055 1.00000
  Se8 Se 0.49386 0.98773 0.26955 1.00000
  Se9 Se 0.71215 0.42430 0.17061 1.00000
  Se10 Se 0.05414 0.10828 0.02830 1.00000
获取直接链接