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La3(URu2)2

Alexandria ALEX

Alex-ID: agm005647243 · 空间群: C2/m (#12)

基础信息

化学式
La3(URu2)2
Alex-ID
agm005647243
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
215.65
ų
晶胞参数 a
3.8525
Å
晶胞参数 b
6.9237
Å
晶胞参数 c
8.9232
Å
α 角
108.60
°
β 角
90.00
°
γ 角
106.15
°

组成

元素组成(原子分数)
组成信息
化学式
La3(URu2)2
La
3.00 · 33.3%
U
2.00 · 22.2%
Ru
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.1032
eV/atom
形成能
-0.2799
eV/atom
校正后总能量
-76.9810
eV
原始总能量
-76.9810
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.4035
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_373_spg12

分解产物

La4Ru La2URu3 U

计算时间

2023-06-28 05:32:55.162947

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: agm005647243).

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 agm005647243
data_agm005647243
_cell_length_a     3.85249
_cell_length_b     6.92374
_cell_length_c     8.92324
_cell_angle_alpha  108.59750
_cell_angle_beta   90.00006
_cell_angle_gamma  106.15326
_cell_volume       215.64940
_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 0.59850 0.19700 0.70510 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  La3 La 0.40150 0.80300 0.29490 1.00000
  U1 U 0.68579 0.37158 0.32116 1.00000
  U2 U 0.31421 0.62842 0.67884 1.00000
  Ru1 Ru 0.71022 0.42043 0.08357 1.00000
  Ru2 Ru 0.28978 0.57957 0.91643 1.00000
  Ru3 Ru 0.89634 0.79269 0.56839 1.00000
  Ru4 Ru 0.10366 0.20731 0.43161 1.00000
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