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Pm2SmIr9

Alexandria ALEX

Alex-ID: agm003539740 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Pm2SmIr9
Alex-ID
agm003539740
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
219.92
ų
晶胞参数 a
5.3587
Å
晶胞参数 b
5.3587
Å
晶胞参数 c
9.3688
Å
α 角
73.38
°
β 角
73.38
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2SmIr9
Pm
2.00 · 16.7%
Sm
1.00 · 8.3%
Ir
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0139
eV/atom
形成能
-0.5351
eV/atom
校正后总能量
-100.3949
eV
原始总能量
-100.3949
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0217
eV
费米能级态密度
11.6828
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_0_spg166

分解产物

Pm3SmIr8 PmSm3Ir8 Ir

计算时间

2022-03-19 03:04:15.645849

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: agm003539740).

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 agm003539740
data_agm003539740
_cell_length_a     5.35872
_cell_length_b     5.35872
_cell_length_c     9.36876
_cell_angle_alpha  73.38204
_cell_angle_beta   73.38204
_cell_angle_gamma  60.00000
_cell_volume       219.91772
_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 0.86058 0.86058 0.41825 1.00000
  Pm2 Pm 0.13942 0.13942 0.58175 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.66772 0.66772 0.99684 1.00000
  Ir2 Ir 0.33228 0.33228 0.00316 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.42032 0.42032 0.24307 1.00000
  Ir5 Ir 0.91629 0.42032 0.24307 1.00000
  Ir6 Ir 0.42032 0.91629 0.24307 1.00000
  Ir7 Ir 0.57968 0.57968 0.75693 1.00000
  Ir8 Ir 0.57968 0.08371 0.75693 1.00000
  Ir9 Ir 0.08371 0.57968 0.75693 1.00000
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