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Ba2GeRu2

Alexandria ALEX

Alex-ID: agm002279232 · 空间群: C2/c (#15)

基础信息

化学式
Ba2GeRu2
Alex-ID
agm002279232
元素数
3
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
256.17
ų
晶胞参数 a
5.9127
Å
晶胞参数 b
5.9126
Å
晶胞参数 c
7.9993
Å
α 角
82.33
°
β 角
82.34
°
γ 角
68.14
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2GeRu2
Ru
4.00 · 40.0%
Ge
2.00 · 20.0%
Ba
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3719
eV/atom
形成能
0.0769
eV/atom
校正后总能量
-53.2604
eV
原始总能量
-53.2604
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0192
eV
费米能级态密度
8.1555
总磁矩
-0.0002
μB

其他信息

原型 ID

AB2C2_438_spg15

分解产物

Ba2Ge Ru

计算时间

2019-01-08 05:57:12

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: agm002279232).

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 agm002279232
data_agm002279232
_cell_length_a     5.91272
_cell_length_b     5.91261
_cell_length_c     7.99931
_cell_angle_alpha  82.33284
_cell_angle_beta   82.33864
_cell_angle_gamma  68.14454
_cell_volume       256.16679
_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 0.78485 0.48538 0.99274 1.00000
  Ru2 Ru 0.51469 0.21514 0.50727 1.00000
  Ru3 Ru 0.21515 0.51464 0.00726 1.00000
  Ru4 Ru 0.48532 0.78484 0.49273 1.00000
  Ge1 Ge 0.55404 0.44591 0.75003 1.00000
  Ge2 Ge 0.44594 0.55409 0.24998 1.00000
  Ba1 Ba 0.72648 0.97090 0.14372 1.00000
  Ba2 Ba 0.02915 0.27355 0.35630 1.00000
  Ba3 Ba 0.27351 0.02911 0.85628 1.00000
  Ba4 Ba 0.97087 0.72644 0.64369 1.00000
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