Li2UPaO6

Alexandria ALEX

Alex-ID: agm059446294 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li2UPaO6

Alex-ID

agm059446294

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

274.25

Å³

晶胞参数 a

5.4774

晶胞参数 b

6.0480

晶胞参数 c

9.9269

α 角

90.00

β 角

123.49

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2UPaO6

4.00 · 20.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0170

eV/atom

形成能

-3.4481

eV/atom

校正后总能量

-177.6888

原始总能量

-169.2613

电子结构

间接带隙

0.6676

直接带隙

0.6681

费米能级态密度

-0.3737

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D6_3_spg59

分解产物

LiUO3 Li3UO4 LiPa3O8

计算时间

2024-12-28 03:16:31

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: agm059446294).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm059446294
data_agm059446294
_cell_length_a     5.47741
_cell_length_b     6.04797
_cell_length_c     9.92685
_cell_angle_alpha  90.00000
_cell_angle_beta   123.49234
_cell_angle_gamma  90.00000
_cell_volume       274.24692
_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
  Li1 Li 0.23662 0.08695 0.74982 1.00000
  Li2 Li 0.76338 0.58695 0.75018 1.00000
  Li3 Li 0.23662 0.41305 0.24982 1.00000
  Li4 Li 0.76338 0.91305 0.25018 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  O1 O 0.88235 0.48948 0.24858 1.00000
  O2 O 0.24485 0.19176 0.56484 1.00000
  O3 O 0.61231 0.19479 0.93633 1.00000
  O4 O 0.38769 0.69479 0.56367 1.00000
  O5 O 0.75515 0.69176 0.93516 1.00000
  O6 O 0.11765 0.98948 0.25142 1.00000
  O7 O 0.88235 0.01052 0.74858 1.00000
  O8 O 0.24485 0.30824 0.06484 1.00000
  O9 O 0.61231 0.30521 0.43633 1.00000
  O10 O 0.75515 0.80824 0.43516 1.00000
  O11 O 0.38769 0.80521 0.06367 1.00000
  O12 O 0.11765 0.51052 0.75142 1.00000

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