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La3(UOs2)2

Alexandria ALEX

Alex-ID: agm005669144 · 空间群: C2/m (#12)

基础信息

化学式
La3(UOs2)2
Alex-ID
agm005669144
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
217.51
ų
晶胞参数 a
4.3365
Å
晶胞参数 b
6.1484
Å
晶胞参数 c
9.0123
Å
α 角
103.72
°
β 角
90.02
°
γ 角
110.65
°

组成

元素组成(原子分数)
组成信息
化学式
La3(UOs2)2
La
3.00 · 33.3%
U
2.00 · 22.2%
Os
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0791
eV/atom
形成能
-0.1410
eV/atom
校正后总能量
-83.5464
eV
原始总能量
-83.5464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
12.0318
总磁矩
0.0013
μB

其他信息

原型 ID

A2B3C4_32_spg12

分解产物

La5Os2 La2UOs3 U2Os

计算时间

2023-06-27 08:01:18.527610

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: agm005669144).

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 agm005669144
data_agm005669144
_cell_length_a     4.33654
_cell_length_b     6.14836
_cell_length_c     9.01232
_cell_angle_alpha  103.71786
_cell_angle_beta   90.01748
_cell_angle_gamma  110.64560
_cell_volume       217.51339
_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 0.36858 0.73760 0.61734 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.63142 0.26240 0.38266 1.00000
  U1 U 0.32924 0.65821 0.22299 1.00000
  U2 U 0.67076 0.34179 0.77701 1.00000
  Os1 Os 0.72216 0.44395 0.09070 1.00000
  Os2 Os 0.07875 0.15757 0.63530 1.00000
  Os3 Os 0.92125 0.84243 0.36470 1.00000
  Os4 Os 0.27784 0.55605 0.90930 1.00000
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