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Ta2Mo5

Alexandria ALEX

Alex-ID: agm010055027 · 空间群: C2/m (#12)

基础信息

化学式
Ta2Mo5
Alex-ID
agm010055027
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
115.03
ų
晶胞参数 a
5.3097
Å
晶胞参数 b
5.3097
Å
晶胞参数 c
5.3099
Å
α 角
84.90
°
β 角
84.90
°
γ 角
50.55
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Mo5
Ta
2.00 · 28.6%
Mo
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.0394
eV/atom
形成能
-0.1327
eV/atom
校正后总能量
-78.7899
eV
原始总能量
-78.7899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0437
eV
费米能级态密度
4.1680
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_515_spg1

分解产物

TaMo2 TaMo3

计算时间

2024-03-31 00:42:03

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: agm010055027).

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 agm010055027
data_agm010055027
_cell_length_a     5.30971
_cell_length_b     5.30971
_cell_length_c     5.30993
_cell_angle_alpha  84.90020
_cell_angle_beta   84.90020
_cell_angle_gamma  50.54608
_cell_volume       115.03143
_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 0.57241 0.57241 0.72022 1.00000
  Ta2 Ta 0.42759 0.42759 0.27978 1.00000
  Mo1 Mo 0.14119 0.14119 0.42475 1.00000
  Mo2 Mo 0.85881 0.85881 0.57525 1.00000
  Mo3 Mo 0.28369 0.28369 0.85116 1.00000
  Mo4 Mo 0.00000 0.00000 0.00000 1.00000
  Mo5 Mo 0.71631 0.71631 0.14884 1.00000
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