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Y8Mn2Ir3

Alexandria ALEX

Alex-ID: agm011849136 · 空间群: C2/m (#12)

基础信息

化学式
Y8Mn2Ir3
Alex-ID
agm011849136
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
351.50
ų
晶胞参数 a
7.4244
Å
晶胞参数 b
7.4244
Å
晶胞参数 c
7.2393
Å
α 角
89.88
°
β 角
89.88
°
γ 角
61.75
°

组成

元素组成(原子分数)
组成信息
化学式
Y8Mn2Ir3
Y
8.00 · 61.5%
Mn
2.00 · 15.4%
Ir
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.2668
eV/atom
形成能
-0.2520
eV/atom
校正后总能量
-99.9021
eV
原始总能量
-99.9021
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0116
eV
费米能级态密度
10.8980
总磁矩
5.4049
μB

其他信息

原型 ID

A2B3C8_124_spg12

分解产物

Y3Ir Y5Ir2 Mn

计算时间

2024-07-10 15:39:52.115187

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: agm011849136).

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 agm011849136
data_agm011849136
_cell_length_a     7.42435
_cell_length_b     7.42435
_cell_length_c     7.23927
_cell_angle_alpha  89.87666
_cell_angle_beta   89.87666
_cell_angle_gamma  61.74778
_cell_volume       351.49839
_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
  Y1 Y 0.35627 0.35627 0.79235 1.00000
  Y2 Y 0.64373 0.64373 0.20765 1.00000
  Y3 Y 0.89281 0.89281 0.86233 1.00000
  Y4 Y 0.10719 0.10719 0.13767 1.00000
  Y5 Y 0.84182 0.38270 0.68152 1.00000
  Y6 Y 0.38270 0.84182 0.68152 1.00000
  Y7 Y 0.61730 0.15818 0.31848 1.00000
  Y8 Y 0.15818 0.61730 0.31848 1.00000
  Mn1 Mn 0.78480 0.78480 0.52064 1.00000
  Mn2 Mn 0.21520 0.21520 0.47936 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.30302 0.69698 0.00000 1.00000
  Ir3 Ir 0.69698 0.30302 0.00000 1.00000
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