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Cr3Re4Mo

Alexandria ALEX

Alex-ID: agm046597476 · 空间群: I4/mmm (#139)

基础信息

化学式
Cr3Re4Mo
Alex-ID
agm046597476
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
111.54
ų
晶胞参数 a
6.7947
Å
晶胞参数 b
6.7947
Å
晶胞参数 c
6.7947
Å
α 角
143.26
°
β 角
143.26
°
γ 角
52.93
°

组成

元素组成(原子分数)
组成信息
化学式
Cr3Re4Mo
Cr
3.00 · 37.5%
Re
4.00 · 50.0%
Mo
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
0.0857
eV/atom
校正后总能量
-88.8082
eV
原始总能量
-88.8082
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
9.4026
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

ReMo3 Re24Mo5 Cr7Re6

计算时间

2024-10-21 15:07:18.988459

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: agm046597476).

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 agm046597476
data_agm046597476
_cell_length_a     6.79473
_cell_length_b     6.79473
_cell_length_c     6.79473
_cell_angle_alpha  143.26443
_cell_angle_beta   143.26443
_cell_angle_gamma  52.92866
_cell_volume       111.54307
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75162 0.75162 0.00000 1.00000
  Cr3 Cr 0.24838 0.24838 0.00000 1.00000
  Re1 Re 0.37077 0.87077 0.50000 1.00000
  Re2 Re 0.62923 0.12923 0.50000 1.00000
  Re3 Re 0.12923 0.62923 0.50000 1.00000
  Re4 Re 0.87077 0.37077 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
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