导航

HEAS Data Platform · 材料科学计算数据库

Pm2MnGe6Ir

Alexandria ALEX

Alex-ID: agm004965521 · 空间群: R-3m (#166)

基础信息

化学式
Pm2MnGe6Ir
Alex-ID
agm004965521
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
444.10
ų
晶胞参数 a
7.6070
Å
晶胞参数 b
7.6070
Å
晶胞参数 c
9.8904
Å
α 角
67.38
°
β 角
67.38
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2MnGe6Ir
Pm
4.00 · 20.0%
Mn
2.00 · 10.0%
Ge
12.00 · 60.0%
Ir
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.3266
eV/atom
形成能
-0.2257
eV/atom
校正后总能量
-114.9862
eV
原始总能量
-114.9862
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
8.1774
总磁矩
4.1930
μB

其他信息

原型 ID

ABC2D6_951_spg166

分解产物

PmGe2Ir Pm3Ge5 Pm(MnGe)6 Ge

计算时间

2022-07-27 04:29:51.877662

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: agm004965521).

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 agm004965521
data_agm004965521
_cell_length_a     7.60700
_cell_length_b     7.60700
_cell_length_c     9.89040
_cell_angle_alpha  67.38328
_cell_angle_beta   67.38328
_cell_angle_gamma  60.00000
_cell_volume       444.09712
_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
  Pm1 Pm 0.86634 0.86634 0.40099 1.00000
  Pm2 Pm 0.13366 0.13366 0.59901 1.00000
  Pm3 Pm 0.71687 0.71687 0.84939 1.00000
  Pm4 Pm 0.28313 0.28313 0.15061 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.86367 0.38902 0.35828 1.00000
  Ge2 Ge 0.38902 0.86367 0.35828 1.00000
  Ge3 Ge 0.38902 0.38902 0.35828 1.00000
  Ge4 Ge 0.13633 0.61098 0.64172 1.00000
  Ge5 Ge 0.61098 0.13633 0.64172 1.00000
  Ge6 Ge 0.61098 0.61098 0.64172 1.00000
  Ge7 Ge 0.74228 0.20101 0.85571 1.00000
  Ge8 Ge 0.20101 0.74228 0.85571 1.00000
  Ge9 Ge 0.20101 0.20101 0.85571 1.00000
  Ge10 Ge 0.25772 0.79899 0.14429 1.00000
  Ge11 Ge 0.79899 0.25772 0.14429 1.00000
  Ge12 Ge 0.79899 0.79899 0.14429 1.00000
  Ir1 Ir 0.60855 0.60855 0.17433 1.00000
  Ir2 Ir 0.39145 0.39145 0.82567 1.00000
获取直接链接