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V2TcW6

Alexandria ALEX

Alex-ID: agm005661998 · 空间群: C2/m (#12)

基础信息

化学式
V2TcW6
Alex-ID
agm005661998
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
148.53
ų
晶胞参数 a
4.5325
Å
晶胞参数 b
5.4020
Å
晶胞参数 c
9.1361
Å
α 角
134.83
°
β 角
104.37
°
γ 角
90.07
°

组成

元素组成(原子分数)
组成信息
化学式
V2TcW6
V
2.00 · 22.2%
Tc
1.00 · 11.1%
W
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.5765
eV/atom
形成能
0.4385
eV/atom
校正后总能量
-102.3755
eV
原始总能量
-102.3755
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
7.8989
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_891_spg12

分解产物

VW7 VW5 VTc

计算时间

2023-07-09 20:14:58.761703

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: agm005661998).

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 agm005661998
data_agm005661998
_cell_length_a     4.53248
_cell_length_b     5.40201
_cell_length_c     9.13606
_cell_angle_alpha  134.83312
_cell_angle_beta   104.37243
_cell_angle_gamma  90.06703
_cell_volume       148.52983
_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 0.90185 0.33213 0.80364 1.00000
  V2 V 0.09815 0.66787 0.19636 1.00000
  Tc1 Tc 1.00000 1.00000 1.00000 1.00000
  W1 W 0.70649 0.06288 0.41309 1.00000
  W2 W 0.29350 0.93712 0.58691 1.00000
  W3 W 0.29961 0.45959 0.59871 1.00000
  W4 W 0.49684 0.24896 0.99372 1.00000
  W5 W 0.50316 0.75104 0.00628 1.00000
  W6 W 0.70038 0.54041 0.40129 1.00000
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