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V2RuW3

Alexandria ALEX

Alex-ID: agm005807159 · 空间群: I4_1/amd (#141)

基础信息

化学式
V2RuW3
Alex-ID
agm005807159
元素数
3
位点数
12
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
179.31
ų
晶胞参数 a
4.3793
Å
晶胞参数 b
11.6335
Å
晶胞参数 c
4.3796
Å
α 角
124.38
°
β 角
90.00
°
γ 角
100.84
°

组成

元素组成(原子分数)
组成信息
化学式
V2RuW3
V
4.00 · 33.3%
Ru
2.00 · 16.7%
W
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0812
eV/atom
形成能
-0.0868
eV/atom
校正后总能量
-133.7869
eV
原始总能量
-133.7869
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
9.4533
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1413_spg141

分解产物

V5Ru3 VW7 V3Ru5

计算时间

2023-08-29 22:59:44.655807

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: agm005807159).

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 agm005807159
data_agm005807159
_cell_length_a     4.37927
_cell_length_b     11.63352
_cell_length_c     4.37963
_cell_angle_alpha  124.37860
_cell_angle_beta   90.00050
_cell_angle_gamma  100.83719
_cell_volume       179.30884
_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 0.54056 0.08087 0.87136 1.00000
  V2 V 0.45944 0.91913 0.12864 1.00000
  V3 V 0.79010 0.58077 0.12110 1.00000
  V4 V 0.20990 0.41923 0.87890 1.00000
  Ru1 Ru 0.87484 0.74967 0.87442 1.00000
  Ru2 Ru 0.12516 0.25033 0.12558 1.00000
  W1 W 0.29080 0.58198 0.62287 1.00000
  W2 W 0.95848 0.91762 0.62641 1.00000
  W3 W 0.62470 0.24985 0.62492 1.00000
  W4 W 0.37530 0.75015 0.37508 1.00000
  W5 W 0.04152 0.08238 0.37359 1.00000
  W6 W 0.70920 0.41802 0.37713 1.00000
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