Ta2V5Mo4

Alexandria ALEX

Alex-ID: agm005676582 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ta2V5Mo4

Alex-ID

agm005676582

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

167.64

Å³

晶胞参数 a

2.7668

晶胞参数 b

6.7005

晶胞参数 c

9.3304

α 角

94.42

β 角

78.33

γ 角

97.73

组成

元素组成（原子分数）

组成信息

化学式

Ta2V5Mo4

2.00 · 18.2%

5.00 · 45.5%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0993

eV/atom

形成能

-0.0516

eV/atom

校正后总能量

-113.1907

原始总能量

-113.1907

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.8849

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_613_spg12

分解产物

VMo Ta3Mo4 Ta2V3Mo

计算时间

2023-06-22 17:17:55.792517

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: agm005676582).

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 agm005676582
data_agm005676582
_cell_length_a     2.76679
_cell_length_b     6.70049
_cell_length_c     9.33040
_cell_angle_alpha  94.42454
_cell_angle_beta   78.32939
_cell_angle_gamma  97.73365
_cell_volume       167.63601
_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
  Ta1 Ta 0.85639 0.18524 0.54987 1.00000
  Ta2 Ta 0.14361 0.81476 0.45013 1.00000
  V1 V 0.68700 0.08744 0.26112 1.00000
  V2 V 0.31300 0.91256 0.73888 1.00000
  V3 V 0.94545 0.72919 0.17460 1.00000
  V4 V 0.50000 0.00000 0.00000 1.00000
  V5 V 0.05455 0.27081 0.82540 1.00000
  Mo1 Mo 0.41481 0.44975 0.35459 1.00000
  Mo2 Mo 0.22906 0.35766 0.08565 1.00000
  Mo3 Mo 0.58519 0.55025 0.64541 1.00000
  Mo4 Mo 0.77094 0.64234 0.91435 1.00000

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