LaU7O16

Alexandria ALEX

Alex-ID: agm023769397 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

LaU7O16

Alex-ID

agm023769397

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

322.63

Å³

晶胞参数 a

7.6984

晶胞参数 b

7.6984

晶胞参数 c

6.6682

α 角

73.24

β 角

73.24

γ 角

59.97

组成

元素组成（原子分数）

组成信息

化学式

LaU7O16

1.00 · 4.2%

7.00 · 29.2%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0010

eV/atom

形成能

-3.7954

eV/atom

校正后总能量

-254.3648

原始总能量

-243.1281

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

38.9882

总磁矩

13.0017

μB

其他信息

原型 ID

AB7C16_1_spg8

分解产物

LaU2O6 UO2

计算时间

2024-11-02 09:04:16.891367

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: agm023769397).

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 agm023769397
data_agm023769397
_cell_length_a     7.69844
_cell_length_b     7.69844
_cell_length_c     6.66822
_cell_angle_alpha  73.24430
_cell_angle_beta   73.24430
_cell_angle_gamma  59.96588
_cell_volume       322.62759
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  U1 U 0.25074 0.74926 0.50000 1.00000
  U2 U 0.25032 0.25032 0.49946 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.74926 0.25074 0.50000 1.00000
  U5 U 0.50000 0.00000 0.00000 1.00000
  U6 U 0.74968 0.74968 0.50054 1.00000
  U7 U 0.00000 0.50000 0.00000 1.00000
  O1 O 0.06612 0.06612 0.61031 1.00000
  O2 O 0.19548 0.19548 0.87298 1.00000
  O3 O 0.43828 0.93876 0.37614 1.00000
  O4 O 0.19674 0.67302 0.86942 1.00000
  O5 O 0.32698 0.80326 0.13058 1.00000
  O6 O 0.06124 0.56172 0.62386 1.00000
  O7 O 0.68819 0.68819 0.86772 1.00000
  O8 O 0.56457 0.56457 0.61992 1.00000
  O9 O 0.43543 0.43543 0.38008 1.00000
  O10 O 0.31181 0.31181 0.13228 1.00000
  O11 O 0.93876 0.43828 0.37614 1.00000
  O12 O 0.56172 0.06124 0.62386 1.00000
  O13 O 0.67302 0.19674 0.86942 1.00000
  O14 O 0.80326 0.32698 0.13058 1.00000
  O15 O 0.93388 0.93388 0.38969 1.00000
  O16 O 0.80452 0.80452 0.12702 1.00000

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