导航

HEAS Data Platform · 材料科学计算数据库

La8GeRu2

Alexandria ALEX

Alex-ID: agm006010169 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
La8GeRu2
Alex-ID
agm006010169
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
346.27
ų
晶胞参数 a
6.6504
Å
晶胞参数 b
7.9135
Å
晶胞参数 c
7.9135
Å
α 角
116.08
°
β 角
101.55
°
γ 角
101.55
°

组成

元素组成（原子分数）
组成信息
化学式
La8GeRu2
Ru
2.00 · 18.2%
Ge
1.00 · 9.1%
La
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1284
eV/atom
形成能
-0.2475
eV/atom
校正后总能量
-65.3109
eV
原始总能量
-65.3109
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0060
eV
费米能级态密度
11.7416
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1555_spg8

分解产物

La7Ru3 La4Ru La5Ge2Ru

计算时间

2023-10-19 13:01:36.820027

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: agm006010169).

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 agm006010169
data_agm006010169
_cell_length_a     6.65036
_cell_length_b     7.91354
_cell_length_c     7.91354
_cell_angle_alpha  116.07770
_cell_angle_beta   101.55208
_cell_angle_gamma  101.55208
_cell_volume       346.27281
_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
  Ru1 Ru 0.47934 0.69169 0.30536 1.00000
  Ru2 Ru 0.47934 0.30536 0.69169 1.00000
  Ge1 Ge 0.19648 0.00519 0.00519 1.00000
  La1 La 0.58553 0.36615 0.09452 1.00000
  La2 La 0.58553 0.09452 0.36615 1.00000
  La3 La 0.18010 0.36208 0.36208 1.00000
  La4 La 0.98084 0.20372 0.79210 1.00000
  La5 La 0.98084 0.79210 0.20372 1.00000
  La6 La 0.78676 0.65346 0.65346 1.00000
  La7 La 0.37245 0.91435 0.64531 1.00000
  La8 La 0.37245 0.64531 0.91435 1.00000
获取直接链接