导航

HEAS Data Platform · 材料科学计算数据库

TaReMo6

Alexandria ALEX

Alex-ID: agm005809018 · 空间群: C2/m (#12)

基础信息

化学式
TaReMo6
Alex-ID
agm005809018
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
143.10
ų
晶胞参数 a
4.4885
Å
晶胞参数 b
4.4885
Å
晶胞参数 c
7.6835
Å
α 角
78.56
°
β 角
78.56
°
γ 角
72.51
°

组成

元素组成(原子分数)
组成信息
化学式
TaReMo6
Ta
1.00 · 12.5%
Re
1.00 · 12.5%
Mo
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.7832
eV/atom
形成能
0.6746
eV/atom
校正后总能量
-83.8909
eV
原始总能量
-83.8909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
5.9562
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_225_spg12

分解产物

ReMo3 TaMo7 Ta5Re24

计算时间

2023-07-24 23:58:31.699800

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: agm005809018).

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 agm005809018
data_agm005809018
_cell_length_a     4.48849
_cell_length_b     4.48849
_cell_length_c     7.68350
_cell_angle_alpha  78.56060
_cell_angle_beta   78.56061
_cell_angle_gamma  72.50870
_cell_volume       143.10337
_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 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.46062 0.94153 0.70878 1.00000
  Mo2 Mo 0.94153 0.46062 0.70878 1.00000
  Mo3 Mo 0.05847 0.53938 0.29122 1.00000
  Mo4 Mo 0.53938 0.05847 0.29122 1.00000
  Mo5 Mo 0.62879 0.62879 0.08258 1.00000
  Mo6 Mo 0.37121 0.37121 0.91742 1.00000
获取直接链接