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V12RhAu3

Alexandria ALEX

Alex-ID: agm045340652 · 空间群: Pmmm (#47)

基础信息

化学式
V12RhAu3
Alex-ID
agm045340652
元素数
3
位点数
16
空间群
Pmmm (#47)
晶系
orthorhombic
体积
228.49
ų
晶胞参数 a
4.8541
Å
晶胞参数 b
4.8545
Å
晶胞参数 c
9.6965
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
V12RhAu3
V
12.00 · 75.0%
Rh
1.00 · 6.3%
Au
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0231
eV/atom
形成能
-0.1032
eV/atom
校正后总能量
-128.2579
eV
原始总能量
-128.2579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
26.1848
总磁矩
2.0400
μB

其他信息

原型 ID

AB3C12_4_spg47

分解产物

V5Rh V7Au V3Au2

计算时间

2025-03-07 20:51:27

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: agm045340652).

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 agm045340652
data_agm045340652
_cell_length_a     4.85413
_cell_length_b     4.85450
_cell_length_c     9.69650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.49206
_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
  V1 V 0.00000 0.00000 0.37997 1.00000
  V2 V 0.00000 0.00000 0.87338 1.00000
  V3 V 0.50000 0.24887 0.00000 1.00000
  V4 V 0.50000 0.25632 0.50000 1.00000
  V5 V 0.24624 0.50000 0.25533 1.00000
  V6 V 0.24624 0.50000 0.74467 1.00000
  V7 V 0.00000 0.00000 0.12662 1.00000
  V8 V 0.00000 0.00000 0.62003 1.00000
  V9 V 0.50000 0.75113 0.00000 1.00000
  V10 V 0.50000 0.74368 0.50000 1.00000
  V11 V 0.75376 0.50000 0.25533 1.00000
  V12 V 0.75376 0.50000 0.74467 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.00000 0.25066 1.00000
  Au2 Au 0.50000 0.00000 0.74934 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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