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Ta6V5Ru

Alexandria ALEX

Alex-ID: agm006132425 · 空间群: Immm (#71)

基础信息

化学式
Ta6V5Ru
Alex-ID
agm006132425
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
190.57
ų
晶胞参数 a
4.4868
Å
晶胞参数 b
6.3379
Å
晶胞参数 c
7.7448
Å
α 角
114.15
°
β 角
106.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ta6V5Ru
Ru
1.00 · 8.3%
V
5.00 · 41.7%
Ta
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0725
eV/atom
形成能
-0.0991
eV/atom
校正后总能量
-127.1743
eV
原始总能量
-127.1743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.9893
总磁矩
0.0008
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Ta7Ru TaV2 Ta2V3Ru

计算时间

2023-09-11 04:03:56.301177

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: agm006132425).

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 agm006132425
data_agm006132425
_cell_length_a     4.48684
_cell_length_b     6.33794
_cell_length_c     7.74478
_cell_angle_alpha  114.15255
_cell_angle_beta   106.83751
_cell_angle_gamma  90.00148
_cell_volume       190.56544
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.66962 0.16962 0.33923 1.00000
  V2 V 0.33501 0.33501 0.67001 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66499 0.66499 0.32999 1.00000
  V5 V 0.33038 0.83038 0.66077 1.00000
  Ta1 Ta 0.83319 0.58244 0.66639 1.00000
  Ta2 Ta 0.83320 0.08395 0.66639 1.00000
  Ta3 Ta 0.50000 0.74915 1.00000 1.00000
  Ta4 Ta 0.50000 0.25085 0.00000 1.00000
  Ta5 Ta 0.16680 0.91605 0.33361 1.00000
  Ta6 Ta 0.16681 0.41756 0.33361 1.00000
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