导航

HEAS Data Platform · 材料科学计算数据库

Pm6Ag2Ir

Alexandria ALEX

Alex-ID: agm003489397 · 空间群: P2_1/c (#14)

基础信息

化学式
Pm6Ag2Ir
Alex-ID
agm003489397
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
547.14
ų
晶胞参数 a
6.7712
Å
晶胞参数 b
7.7156
Å
晶胞参数 c
10.4841
Å
α 角
90.00
°
β 角
87.35
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6Ag2Ir
Pm
12.00 · 66.7%
Ag
4.00 · 22.2%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0907
eV/atom
形成能
-0.2471
eV/atom
校正后总能量
-90.5830
eV
原始总能量
-90.5830
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
21.5610
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_647_spg14

分解产物

Pm4AgIr PmAg Pm

计算时间

2022-02-23 09:11:44.978720

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: agm003489397).

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 agm003489397
data_agm003489397
_cell_length_a     6.77115
_cell_length_b     7.71559
_cell_length_c     10.48411
_cell_angle_alpha  90.00000
_cell_angle_beta   87.34984
_cell_angle_gamma  90.00000
_cell_volume       547.14039
_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 0.86564 0.97747 0.24944 1.00000
  Pm2 Pm 0.82313 0.67963 0.55295 1.00000
  Pm3 Pm 0.84889 0.68309 0.93731 1.00000
  Pm4 Pm 0.65111 0.18309 0.56269 1.00000
  Pm5 Pm 0.67687 0.17963 0.94705 1.00000
  Pm6 Pm 0.63436 0.47747 0.25056 1.00000
  Pm7 Pm 0.13436 0.02253 0.75056 1.00000
  Pm8 Pm 0.17687 0.32037 0.44705 1.00000
  Pm9 Pm 0.15111 0.31691 0.06269 1.00000
  Pm10 Pm 0.34889 0.81691 0.43731 1.00000
  Pm11 Pm 0.32313 0.82037 0.05295 1.00000
  Pm12 Pm 0.36564 0.52253 0.74944 1.00000
  Ag1 Ag 0.93465 0.38737 0.74681 1.00000
  Ag2 Ag 0.56535 0.88737 0.75319 1.00000
  Ag3 Ag 0.43465 0.11263 0.24681 1.00000
  Ag4 Ag 0.06535 0.61263 0.25319 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
获取直接链接