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Ti2V5Mo4

Alexandria ALEX

Alex-ID: agm005676259 · 空间群: C2/m (#12)

基础信息

化学式
Ti2V5Mo4
Alex-ID
agm005676259
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
163.11
ų
晶胞参数 a
3.1041
Å
晶胞参数 b
7.0515
Å
晶胞参数 c
7.9380
Å
α 角
106.47
°
β 角
78.77
°
γ 角
89.78
°

组成

元素组成(原子分数)
组成信息
化学式
Ti2V5Mo4
Ti
2.00 · 18.2%
V
5.00 · 45.5%
Mo
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0371
eV/atom
形成能
-0.0743
eV/atom
校正后总能量
-105.5245
eV
原始总能量
-105.5245
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
15.1225
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_290_spg12

分解产物

V5Mo V3Mo2 Ti3Mo2

计算时间

2023-06-22 16:41:11.488791

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: agm005676259).

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 agm005676259
data_agm005676259
_cell_length_a     3.10405
_cell_length_b     7.05150
_cell_length_c     7.93804
_cell_angle_alpha  106.47121
_cell_angle_beta   78.77419
_cell_angle_gamma  89.78415
_cell_volume       163.11011
_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 0.40932 0.45740 0.18179 1.00000
  Ti2 Ti 0.59068 0.54260 0.81821 1.00000
  V1 V 0.68240 0.08884 0.63673 1.00000
  V2 V 0.31760 0.91116 0.36327 1.00000
  V3 V 0.76601 0.64514 0.46798 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.23399 0.35486 0.53202 1.00000
  Mo1 Mo 0.86096 0.18516 0.27955 1.00000
  Mo2 Mo 0.05206 0.26078 0.89739 1.00000
  Mo3 Mo 0.13904 0.81484 0.72045 1.00000
  Mo4 Mo 0.94794 0.73922 0.10261 1.00000
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