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VTcP

Alexandria ALEX

Alex-ID: agm005661865 · 空间群: Ima2 (#46)

基础信息

化学式
VTcP
Alex-ID
agm005661865
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
239.63
ų
晶胞参数 a
6.3920
Å
晶胞参数 b
6.7599
Å
晶胞参数 c
7.2383
Å
α 角
117.84
°
β 角
116.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VTcP
V
6.00 · 33.3%
Tc
6.00 · 33.3%
P
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0010
eV/atom
形成能
-0.6293
eV/atom
校正后总能量
-160.6937
eV
原始总能量
-160.6937
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
16.4815
总磁矩
2.5730
μB

其他信息

原型 ID

ABC_10386_spg46

分解产物

Tc3P2 V12P7 VTc

计算时间

2023-06-18 07:08:29.715725

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: agm005661865).

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 agm005661865
data_agm005661865
_cell_length_a     6.39199
_cell_length_b     6.75995
_cell_length_c     7.23830
_cell_angle_alpha  117.83694
_cell_angle_beta   116.20213
_cell_angle_gamma  90.00000
_cell_volume       239.62537
_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 0.73904 0.03832 0.57663 1.00000
  V2 V 0.16241 0.96168 0.42337 1.00000
  V3 V 0.35478 0.76110 0.02220 1.00000
  V4 V 0.33258 0.23890 0.97780 1.00000
  V5 V 0.15782 0.43719 0.37437 1.00000
  V6 V 0.78344 0.56281 0.62563 1.00000
  Tc1 Tc 0.00968 1.00000 0.00000 1.00000
  Tc2 Tc 0.00968 0.50000 0.00000 1.00000
  Tc3 Tc 0.49516 0.40712 0.73991 1.00000
  Tc4 Tc 0.75525 0.59288 0.26009 1.00000
  Tc5 Tc 0.75525 0.16721 0.26009 1.00000
  Tc6 Tc 0.49516 0.83279 0.73991 1.00000
  P1 P 0.71260 0.22109 0.94217 1.00000
  P2 P 0.77043 0.77891 0.05783 1.00000
  P3 P 0.42421 0.17127 0.33527 1.00000
  P4 P 0.08894 0.82873 0.66473 1.00000
  P5 P 0.08894 0.33600 0.66473 1.00000
  P6 P 0.42421 0.66400 0.33527 1.00000
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