MgU2(SiO8)2

Alexandria ALEX

Alex-ID: agm005249853 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

MgU2(SiO8)2

Alex-ID

agm005249853

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

402.19

Å³

晶胞参数 a

9.2338

晶胞参数 b

9.2338

晶胞参数 c

6.9482

α 角

76.78

β 角

76.78

γ 角

44.48

组成

元素组成（原子分数）

组成信息

化学式

MgU2(SiO8)2

1.00 · 4.8%

2.00 · 9.5%

16.00 · 76.2%

能量与稳定性

凸包上方能量

0.1922

eV/atom

形成能

-2.5138

eV/atom

校正后总能量

-167.1381

原始总能量

-155.9015

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

10.6261

总磁矩

5.2917

μB

其他信息

原型 ID

AB2C2D16_5_spg12

分解产物

Mg2SiO4 Si6O13 MgO8 UO3

计算时间

2023-05-08 23:25:57.293360

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: agm005249853).

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 agm005249853
data_agm005249853
_cell_length_a     9.23377
_cell_length_b     9.23377
_cell_length_c     6.94816
_cell_angle_alpha  76.77916
_cell_angle_beta   76.77916
_cell_angle_gamma  44.47688
_cell_volume       402.19130
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  U1 U 0.25814 0.25814 0.84484 1.00000
  U2 U 0.74186 0.74186 0.15516 1.00000
  Si1 Si 0.20911 0.20911 0.34614 1.00000
  Si2 Si 0.79089 0.79089 0.65386 1.00000
  O1 O 0.25233 0.25233 0.53322 1.00000
  O2 O 0.74767 0.74767 0.46678 1.00000
  O3 O 0.11285 0.11285 0.43139 1.00000
  O4 O 0.88715 0.88715 0.56861 1.00000
  O5 O 0.41924 0.06081 0.18984 1.00000
  O6 O 0.93919 0.58076 0.81016 1.00000
  O7 O 0.58076 0.93919 0.81016 1.00000
  O8 O 0.06081 0.41924 0.18984 1.00000
  O9 O 0.14871 0.14871 0.91782 1.00000
  O10 O 0.85129 0.85129 0.08218 1.00000
  O11 O 0.36734 0.36734 0.80512 1.00000
  O12 O 0.63266 0.63266 0.19488 1.00000
  O13 O 0.08548 0.90701 0.19092 1.00000
  O14 O 0.09299 0.91452 0.80908 1.00000
  O15 O 0.91452 0.09299 0.80908 1.00000
  O16 O 0.90701 0.08548 0.19092 1.00000

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