导航

HEAS Data Platform · 材料科学计算数据库

Re2Mo6W

Alexandria ALEX

Alex-ID: agm005690965 · 空间群: C2/m (#12)

基础信息

化学式
Re2Mo6W
Alex-ID
agm005690965
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
143.19
ų
晶胞参数 a
3.1008
Å
晶胞参数 b
6.9488
Å
晶胞参数 c
7.5702
Å
α 角
62.68
°
β 角
85.94
°
γ 角
81.13
°

组成

元素组成(原子分数)
组成信息
化学式
Re2Mo6W
Re
2.00 · 22.2%
Mo
6.00 · 66.7%
W
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2063
eV/atom
形成能
0.1754
eV/atom
校正后总能量
-101.2575
eV
原始总能量
-101.2575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0195
eV
费米能级态密度
6.8992
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_733_spg12

分解产物

Re24Mo5 Mo4W ReMo3

计算时间

2023-07-08 18:35:54.244713

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: agm005690965).

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 agm005690965
data_agm005690965
_cell_length_a     3.10076
_cell_length_b     6.94882
_cell_length_c     7.57022
_cell_angle_alpha  62.68014
_cell_angle_beta   85.94137
_cell_angle_gamma  81.12883
_cell_volume       143.18538
_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
  Re1 Re 0.50000 0.83612 0.32776 1.00000
  Re2 Re 0.50000 0.16388 0.67224 1.00000
  Mo1 Mo 0.16903 0.83493 0.66908 1.00000
  Mo2 Mo 0.83097 0.16507 0.33092 1.00000
  Mo3 Mo 0.33591 0.33427 0.00000 1.00000
  Mo4 Mo 0.16903 0.50402 0.33092 1.00000
  Mo5 Mo 0.83097 0.49598 0.66908 1.00000
  Mo6 Mo 0.66409 0.66573 1.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
获取直接链接