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Ti4V4Tc3

Alexandria ALEX

Alex-ID: agm005703068 · 空间群: C2/m (#12)

基础信息

化学式
Ti4V4Tc3
Alex-ID
agm005703068
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
162.71
ų
晶胞参数 a
2.7993
Å
晶胞参数 b
4.2557
Å
晶胞参数 c
13.8301
Å
α 角
98.78
°
β 角
92.16
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4V4Tc3
Ti
4.00 · 36.4%
V
4.00 · 36.4%
Tc
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0984
eV/atom
形成能
-0.2081
eV/atom
校正后总能量
-101.4416
eV
原始总能量
-101.4416
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
14.0103
总磁矩
0.0007
μB

其他信息

原型 ID

A3B4C4_75_spg12

分解产物

V4Tc Ti3Tc2 Ti3Tc

计算时间

2023-06-29 23:26:19.799514

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: agm005703068).

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 agm005703068
data_agm005703068
_cell_length_a     2.79927
_cell_length_b     4.25572
_cell_length_c     13.83005
_cell_angle_alpha  98.77646
_cell_angle_beta   92.15910
_cell_angle_gamma  89.97340
_cell_volume       162.70925
_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
  Ti1 Ti 0.72644 0.08917 0.17812 1.00000
  Ti2 Ti 0.20818 0.27529 0.55104 1.00000
  Ti3 Ti 0.79177 0.72473 0.44896 1.00000
  Ti4 Ti 0.27354 0.91085 0.82187 1.00000
  V1 V 0.32965 0.54329 0.08714 1.00000
  V2 V 0.67036 0.45673 0.91286 1.00000
  V3 V 0.62401 0.82306 0.64470 1.00000
  V4 V 0.37595 0.17697 0.35530 1.00000
  Tc1 Tc 0.07138 0.63321 0.26717 1.00000
  Tc2 Tc 0.92858 0.36681 0.73283 1.00000
  Tc3 Tc 0.00001 0.00001 0.00000 1.00000
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