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Ti4V3Mo4

Alexandria ALEX

Alex-ID: agm005703059 · 空间群: C2/m (#12)

基础信息

化学式
Ti4V3Mo4
Alex-ID
agm005703059
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
169.54
ų
晶胞参数 a
2.7914
Å
晶胞参数 b
4.3261
Å
晶胞参数 c
14.2401
Å
α 角
98.73
°
β 角
94.03
°
γ 角
90.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4V3Mo4
Ti
4.00 · 36.4%
V
3.00 · 27.3%
Mo
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0383
eV/atom
形成能
-0.0726
eV/atom
校正后总能量
-103.0583
eV
原始总能量
-103.0583
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
14.5385
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

V5Mo V3Mo2 Ti3Mo2

计算时间

2023-07-02 02:16:16.577986

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: agm005703059).

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 agm005703059
data_agm005703059
_cell_length_a     2.79136
_cell_length_b     4.32609
_cell_length_c     14.24013
_cell_angle_alpha  98.72550
_cell_angle_beta   94.03231
_cell_angle_gamma  90.02628
_cell_volume       169.53733
_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 0.69295 0.08987 0.18003 1.00000
  Ti2 Ti 0.22650 0.27464 0.54920 1.00000
  Ti3 Ti 0.77345 0.72539 0.45081 1.00000
  Ti4 Ti 0.30703 0.91016 0.81996 1.00000
  V1 V 0.12459 0.63583 0.27191 1.00000
  V2 V 0.87538 0.36420 0.72810 1.00000
  V3 V 0.00000 0.00001 1.00000 1.00000
  Mo1 Mo 0.35287 0.54534 0.09033 1.00000
  Mo2 Mo 0.64712 0.45469 0.90967 1.00000
  Mo3 Mo 0.56857 0.82060 0.64093 1.00000
  Mo4 Mo 0.43139 0.17943 0.35907 1.00000
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