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Na2UO4

Alexandria ALEX

Alex-ID: agm005218554 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
Na2UO4
Alex-ID
agm005218554
元素数
3
位点数
14
空间群
Pbam (#55)
晶系
orthorhombic
体积
202.21
ų
晶胞参数 a
3.5194
Å
晶胞参数 b
5.7510
Å
晶胞参数 c
9.9904
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na2UO4
Na
4.00 · 28.6%
U
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.0299
eV/atom
校正后总能量
-109.9365
eV
原始总能量
-104.3182
eV

电子结构

间接带隙
1.8268
eV
直接带隙
1.8505
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_67_spg55

分解产物

Na2UO4

计算时间

2022-12-12 10:37:19.042067

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: agm005218554).

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 agm005218554
data_agm005218554
_cell_length_a     3.51939
_cell_length_b     5.75101
_cell_length_c     9.99036
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.20565
_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 0.50000 0.44610 0.18606 1.00000
  Na2 Na 0.50000 0.05390 0.68606 1.00000
  Na3 Na 0.50000 0.94610 0.31394 1.00000
  Na4 Na 0.50000 0.55390 0.81394 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.35072 0.67458 1.00000
  O2 O 0.50000 0.29266 0.44490 1.00000
  O3 O 0.00000 0.85072 0.82542 1.00000
  O4 O 0.50000 0.70734 0.55510 1.00000
  O5 O 0.00000 0.64928 0.32542 1.00000
  O6 O 0.50000 0.20734 0.94490 1.00000
  O7 O 0.00000 0.14928 0.17458 1.00000
  O8 O 0.50000 0.79266 0.05510 1.00000
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