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La12Ag2Ru5

Alexandria ALEX

Alex-ID: agm005652138 · 空间群: C2/m (#12)

基础信息

化学式
La12Ag2Ru5
Alex-ID
agm005652138
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
561.16
ų
晶胞参数 a
7.3216
Å
晶胞参数 b
7.5320
Å
晶胞参数 c
11.6329
Å
α 角
71.11
°
β 角
68.86
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
La12Ag2Ru5
La
12.00 · 63.2%
Ag
2.00 · 10.5%
Ru
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1056
eV/atom
形成能
-0.1939
eV/atom
校正后总能量
-114.8957
eV
原始总能量
-114.8957
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
17.3153
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_499_spg12

分解产物

La2Ru La5AgRu2

计算时间

2023-06-28 01:15:16.863838

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: agm005652138).

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 agm005652138
data_agm005652138
_cell_length_a     7.32159
_cell_length_b     7.53198
_cell_length_c     11.63293
_cell_angle_alpha  71.11103
_cell_angle_beta   68.86360
_cell_angle_gamma  90.00001
_cell_volume       561.15533
_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 0.85621 0.10882 0.78236 1.00000
  La2 La 0.22793 0.97061 0.53502 1.00000
  La3 La 0.22793 0.49437 0.53502 1.00000
  La4 La 0.43060 0.84542 0.81222 1.00000
  La5 La 0.43060 0.34236 0.81222 1.00000
  La6 La 0.14608 0.43485 0.13030 1.00000
  La7 La 0.85392 0.56515 0.86970 1.00000
  La8 La 0.56940 0.15458 0.18778 1.00000
  La9 La 0.56940 0.65764 0.18778 1.00000
  La10 La 0.77207 0.02939 0.46498 1.00000
  La11 La 0.77207 0.50563 0.46498 1.00000
  La12 La 0.14379 0.89118 0.21764 1.00000
  Ag1 Ag 0.00000 0.18209 1.00000 1.00000
  Ag2 Ag 1.00000 0.81791 0.00000 1.00000
  Ru1 Ru 0.53198 0.81278 0.37443 1.00000
  Ru2 Ru 0.84885 0.67486 0.65029 1.00000
  Ru3 Ru 0.50000 0.00000 0.00000 1.00000
  Ru4 Ru 0.15115 0.32514 0.34971 1.00000
  Ru5 Ru 0.46802 0.18722 0.62557 1.00000
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