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Mg6ZnIr5

Alexandria ALEX

Alex-ID: agm006136567 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mg6ZnIr5
Alex-ID
agm006136567
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
185.08
ų
晶胞参数 a
4.3707
Å
晶胞参数 b
6.4408
Å
晶胞参数 c
6.9372
Å
α 角
90.00
°
β 角
108.60
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg6ZnIr5
Mg
6.00 · 50.0%
Ir
5.00 · 41.7%
Zn
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0631
eV/atom
形成能
-0.2977
eV/atom
校正后总能量
-58.7232
eV
原始总能量
-58.7232
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
6.3510
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Mg2Zn3Ir Mg3Ir MgIr

计算时间

2023-08-31 20:57:04.557342

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: agm006136567).

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 agm006136567
data_agm006136567
_cell_length_a     4.37075
_cell_length_b     6.44078
_cell_length_c     6.93719
_cell_angle_alpha  89.99935
_cell_angle_beta   108.60423
_cell_angle_gamma  89.99988
_cell_volume       185.08397
_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
  Mg1 Mg 0.82911 0.74530 0.65671 1.00000
  Mg2 Mg 0.82913 0.25466 0.65671 1.00000
  Mg3 Mg 0.49999 0.25926 0.00000 1.00000
  Mg4 Mg 0.50001 0.74074 1.00000 1.00000
  Mg5 Mg 0.17087 0.74534 0.34329 1.00000
  Mg6 Mg 0.17089 0.25470 0.34329 1.00000
  Ir1 Ir 0.66237 0.50001 0.32630 1.00000
  Ir2 Ir 0.34183 0.99999 0.67954 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.65817 0.00001 0.32046 1.00000
  Ir5 Ir 0.33763 0.50000 0.67370 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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