VTc(OF)3

Alexandria ALEX

Alex-ID: agm080402591 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

VTc(OF)3

Alex-ID

agm080402591

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

471.05

Å³

晶胞参数 a

7.7808

晶胞参数 b

7.7808

晶胞参数 c

7.7808

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

VTc(OF)3

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0980

eV/atom

形成能

-2.4231

eV/atom

校正后总能量

-232.0238

原始总能量

-216.8683

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.0935

总磁矩

10.7960

μB

其他信息

原型 ID

ABC3D3_128_spg198

分解产物

Tc2O7 VF3 TcO2

计算时间

2025-02-25 12:34:55

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: agm080402591).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080402591
data_agm080402591
_cell_length_a     7.78079
_cell_length_b     7.78079
_cell_length_c     7.78079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.05376
_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 0.25218 0.25218 0.25218 1.00000
  V2 V 0.24782 0.74782 0.75218 1.00000
  V3 V 0.74782 0.75218 0.24782 1.00000
  V4 V 0.75218 0.24782 0.74782 1.00000
  Tc1 Tc 0.77151 0.77151 0.77151 1.00000
  Tc2 Tc 0.72849 0.22849 0.27151 1.00000
  Tc3 Tc 0.22849 0.27151 0.72849 1.00000
  Tc4 Tc 0.27151 0.72849 0.22849 1.00000
  O1 O 0.75123 0.99701 0.75250 1.00000
  O2 O 0.74877 0.00299 0.25250 1.00000
  O3 O 0.24877 0.49701 0.74750 1.00000
  O4 O 0.25123 0.50299 0.24750 1.00000
  O5 O 0.75250 0.75123 0.99701 1.00000
  O6 O 0.25250 0.74877 0.00299 1.00000
  O7 O 0.74750 0.24877 0.49701 1.00000
  O8 O 0.24750 0.25123 0.50299 1.00000
  O9 O 0.99701 0.75250 0.75123 1.00000
  O10 O 0.00299 0.25250 0.74877 1.00000
  O11 O 0.49701 0.74750 0.24877 1.00000
  O12 O 0.50299 0.24750 0.25123 1.00000
  F1 F 0.25144 0.75229 0.49378 1.00000
  F2 F 0.24856 0.24771 0.99378 1.00000
  F3 F 0.74856 0.25229 0.00622 1.00000
  F4 F 0.75144 0.74771 0.50622 1.00000
  F5 F 0.49378 0.25144 0.75229 1.00000
  F6 F 0.99378 0.24856 0.24771 1.00000
  F7 F 0.00622 0.74856 0.25229 1.00000
  F8 F 0.50622 0.75144 0.74771 1.00000
  F9 F 0.75229 0.49378 0.25144 1.00000
  F10 F 0.24771 0.99378 0.24856 1.00000
  F11 F 0.25229 0.00622 0.74856 1.00000
  F12 F 0.74771 0.50622 0.75144 1.00000

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