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MgReIr

Alexandria ALEX

Alex-ID: agm003100772 · 空间群: P1 (#1)

基础信息

化学式
MgReIr
Alex-ID
agm003100772
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
92.03
ų
晶胞参数 a
4.7612
Å
晶胞参数 b
4.7889
Å
晶胞参数 c
4.9629
Å
α 角
70.15
°
β 角
99.79
°
γ 角
120.15
°

组成

元素组成(原子分数)
组成信息
化学式
MgReIr
Re
2.00 · 33.3%
Mg
2.00 · 33.3%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3384
eV/atom
形成能
0.0445
eV/atom
校正后总能量
-45.5406
eV
原始总能量
-45.5406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0756
eV
费米能级态密度
4.8680
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_285_spg43

分解产物

Re3Ir Mg3Ir MgIr

计算时间

2015-04-20 12:06:27

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: agm003100772).

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 agm003100772
data_agm003100772
_cell_length_a     4.76118
_cell_length_b     4.78890
_cell_length_c     4.96292
_cell_angle_alpha  70.15240
_cell_angle_beta   99.79245
_cell_angle_gamma  120.15360
_cell_volume       92.03405
_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 0.40864 0.21496 0.47596 1.00000
  Re2 Re 0.74363 0.88019 0.48460 1.00000
  Mg1 Mg 0.79709 0.39906 0.98152 1.00000
  Mg2 Mg 0.12605 0.06346 0.98053 1.00000
  Ir1 Ir 0.47487 0.73589 0.98480 1.00000
  Ir2 Ir 0.09067 0.55378 0.48446 1.00000
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