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ZrAlRu

Alexandria ALEX

Alex-ID: agm002250751 · 空间群: C2/m (#12)

基础信息

化学式
ZrAlRu
Alex-ID
agm002250751
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
107.20
ų
晶胞参数 a
4.5271
Å
晶胞参数 b
5.0823
Å
晶胞参数 c
5.2590
Å
α 角
99.86
°
β 角
115.56
°
γ 角
89.82
°

组成

元素组成(原子分数)
组成信息
化学式
ZrAlRu
Ru
2.00 · 33.3%
Al
2.00 · 33.3%
Zr
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1972
eV/atom
形成能
-0.4555
eV/atom
校正后总能量
-45.8720
eV
原始总能量
-45.8720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0325
eV
费米能级态密度
0.4938
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_84_spg12

分解产物

Zr2Al3Ru Zr2AlRu3

计算时间

2018-09-07 15:38:38

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: agm002250751).

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 agm002250751
data_agm002250751
_cell_length_a     4.52714
_cell_length_b     5.08229
_cell_length_c     5.25904
_cell_angle_alpha  99.85959
_cell_angle_beta   115.56312
_cell_angle_gamma  89.82005
_cell_volume       107.20294
_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 0.20303 0.82537 0.40564 1.00000
  Ru2 Ru 0.79697 0.17463 0.59436 1.00000
  Al1 Al 0.57573 0.77394 0.15160 1.00000
  Al2 Al 0.42427 0.22606 0.84840 1.00000
  Zr1 Zr 0.87193 0.68645 0.74460 1.00000
  Zr2 Zr 0.12807 0.31355 0.25540 1.00000
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