导航

HEAS Data Platform · 材料科学计算数据库

Mg3Ir4

Alexandria ALEX

Alex-ID: agm005487568 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg3Ir4
Alex-ID
agm005487568
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
113.19
ų
晶胞参数 a
14.5247
Å
晶胞参数 b
14.5247
Å
晶胞参数 c
14.5247
Å
α 角
168.92
°
β 角
168.92
°
γ 角
15.70
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Ir4
Mg
3.00 · 42.9%
Ir
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1950
eV/atom
形成能
-0.1564
eV/atom
校正后总能量
-41.3225
eV
原始总能量
-41.3225
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
7.2070
总磁矩
-0.0001
μB

其他信息

原型 ID

A3B4_17_spg139

分解产物

Mg2Ir3 MgIr

计算时间

2023-03-20 07:51:22.069628

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: agm005487568).

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 agm005487568
data_agm005487568
_cell_length_a     14.52472
_cell_length_b     14.52472
_cell_length_c     14.52472
_cell_angle_alpha  168.91860
_cell_angle_beta   168.91860
_cell_angle_gamma  15.69608
_cell_volume       113.19458
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.29679 0.29679 0.00000 1.00000
  Mg3 Mg 0.70321 0.70321 0.00000 1.00000
  Ir1 Ir 0.13460 0.13460 0.00000 1.00000
  Ir2 Ir 0.42787 0.42787 0.00000 1.00000
  Ir3 Ir 0.57213 0.57213 0.00000 1.00000
  Ir4 Ir 0.86540 0.86540 0.00000 1.00000
获取直接链接