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ScVRu

Alexandria ALEX

Alex-ID: agm002017643 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
ScVRu
Alex-ID
agm002017643
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
190.18
ų
晶胞参数 a
3.1343
Å
晶胞参数 b
13.7289
Å
晶胞参数 c
4.4196
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScVRu
Sc
4.00 · 33.3%
V
4.00 · 33.3%
Ru
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0913
eV/atom
形成能
-0.3436
eV/atom
校正后总能量
-103.0270
eV
原始总能量
-103.0270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
15.1418
总磁矩
0.5650
μB

其他信息

原型 ID

ABC_6382_spg40

分解产物

V3Ru Sc3Ru2

计算时间

2021-11-13 05:27:09.178526

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: agm002017643).

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 agm002017643
data_agm002017643
_cell_length_a     3.13430
_cell_length_b     13.72890
_cell_length_c     4.41955
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.17528
_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 0.00000 0.08175 0.25000 1.00000
  Sc2 Sc 0.00000 0.91825 0.75000 1.00000
  Sc3 Sc 0.50000 0.58175 0.25000 1.00000
  Sc4 Sc 0.50000 0.41825 0.75000 1.00000
  V1 V 0.00000 0.76147 0.25000 1.00000
  V2 V 0.00000 0.23853 0.75000 1.00000
  V3 V 0.50000 0.26147 0.25000 1.00000
  V4 V 0.50000 0.73853 0.75000 1.00000
  Ru1 Ru 0.00000 0.40544 0.25000 1.00000
  Ru2 Ru 0.00000 0.59456 0.75000 1.00000
  Ru3 Ru 0.50000 0.90544 0.25000 1.00000
  Ru4 Ru 0.50000 0.09456 0.75000 1.00000
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