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Sc3NbRu3

Alexandria ALEX

Alex-ID: agm005990512 · 空间群: Cmmm (#65)

基础信息

化学式
Sc3NbRu3
Alex-ID
agm005990512
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
258.08
ų
晶胞参数 a
6.3924
Å
晶胞参数 b
6.3924
Å
晶胞参数 c
6.3292
Å
α 角
90.01
°
β 角
90.01
°
γ 角
86.27
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3NbRu3
Sc
6.00 · 42.9%
Nb
2.00 · 14.3%
Ru
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1131
eV/atom
形成能
-0.4218
eV/atom
校正后总能量
-119.6893
eV
原始总能量
-119.6892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
6.1789
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Nb8Ru Sc2NbRu3 Sc3Ru2

计算时间

2023-08-07 20:56:24.916934

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: agm005990512).

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 agm005990512
data_agm005990512
_cell_length_a     6.39244
_cell_length_b     6.39244
_cell_length_c     6.32921
_cell_angle_alpha  90.00527
_cell_angle_beta   90.00528
_cell_angle_gamma  86.26729
_cell_volume       258.08338
_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
  Sc1 Sc 0.24680 0.24680 0.50018 1.00000
  Sc2 Sc 0.25274 0.74726 0.50000 1.00000
  Sc3 Sc 0.74726 0.25274 0.50000 1.00000
  Sc4 Sc 0.27862 0.72138 0.00000 1.00000
  Sc5 Sc 0.72138 0.27862 1.00000 1.00000
  Sc6 Sc 0.75320 0.75320 0.49982 1.00000
  Nb1 Nb 0.22590 0.22590 0.99993 1.00000
  Nb2 Nb 0.77410 0.77410 0.00007 1.00000
  Ru1 Ru 0.99994 0.99994 0.75492 1.00000
  Ru2 Ru 0.49995 0.00011 0.24332 1.00000
  Ru3 Ru 0.00011 0.49995 0.24332 1.00000
  Ru4 Ru 0.50005 0.99989 0.75668 1.00000
  Ru5 Ru 0.99989 0.50005 0.75668 1.00000
  Ru6 Ru 0.00006 0.00006 0.24508 1.00000
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