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V6CoTc5

Alexandria ALEX

Alex-ID: agm006116366 · 空间群: Immm (#71)

基础信息

化学式
V6CoTc5
Alex-ID
agm006116366
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
163.11
ų
晶胞参数 a
4.2564
Å
晶胞参数 b
6.0259
Å
晶胞参数 c
7.3519
Å
α 角
114.19
°
β 角
106.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V6CoTc5
Co
1.00 · 8.3%
Tc
5.00 · 41.7%
V
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0349
eV/atom
形成能
-0.3089
eV/atom
校正后总能量
-117.3720
eV
原始总能量
-117.3720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
6.1745
总磁矩
1.7386
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

V3Tc2 VCo3 VTc

计算时间

2023-09-11 04:49:28.699442

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: agm006116366).

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 agm006116366
data_agm006116366
_cell_length_a     4.25636
_cell_length_b     6.02587
_cell_length_c     7.35186
_cell_angle_alpha  114.19383
_cell_angle_beta   106.82695
_cell_angle_gamma  89.99902
_cell_volume       163.10908
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.66348 0.16348 0.32695 1.00000
  Tc2 Tc 0.33250 0.33250 0.66499 1.00000
  Tc3 Tc 0.00000 0.50000 0.00000 1.00000
  Tc4 Tc 0.66750 0.66750 0.33501 1.00000
  Tc5 Tc 0.33652 0.83652 0.67305 1.00000
  V1 V 0.83382 0.58421 0.66761 1.00000
  V2 V 0.83380 0.08341 0.66761 1.00000
  V3 V 0.50001 0.75058 1.00000 1.00000
  V4 V 0.49999 0.24942 0.00000 1.00000
  V5 V 0.16620 0.91659 0.33239 1.00000
  V6 V 0.16618 0.41579 0.33239 1.00000
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