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Re3Mo4

Alexandria ALEX

Alex-ID: agm005486492 · 空间群: I4/mmm (#139)

基础信息

化学式
Re3Mo4
Alex-ID
agm005486492
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
108.52
ų
晶胞参数 a
11.2444
Å
晶胞参数 b
11.2444
Å
晶胞参数 c
11.2444
Å
α 角
163.96
°
β 角
163.96
°
γ 角
22.76
°

组成

元素组成(原子分数)
组成信息
化学式
Re3Mo4
Re
3.00 · 42.9%
Mo
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0999
eV/atom
形成能
0.0928
eV/atom
校正后总能量
-80.0193
eV
原始总能量
-80.0193
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
5.6327
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_21_spg139

分解产物

ReMo3 Re24Mo5

计算时间

2023-03-19 12:18:13.009541

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: agm005486492).

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 agm005486492
data_agm005486492
_cell_length_a     11.24442
_cell_length_b     11.24442
_cell_length_c     11.24442
_cell_angle_alpha  163.96000
_cell_angle_beta   163.96000
_cell_angle_gamma  22.75932
_cell_volume       108.52095
_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 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.71325 0.71325 0.00000 1.00000
  Re3 Re 0.28675 0.28675 0.00000 1.00000
  Mo1 Mo 0.85714 0.85714 0.00000 1.00000
  Mo2 Mo 0.57178 0.57178 0.00000 1.00000
  Mo3 Mo 0.42822 0.42822 0.00000 1.00000
  Mo4 Mo 0.14286 0.14286 0.00000 1.00000
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