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Pm6AlIr2

Alexandria ALEX

Alex-ID: agm005806478 · 空间群: Immm (#71)

基础信息

化学式
Pm6AlIr2
Alex-ID
agm005806478
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
499.09
ų
晶胞参数 a
8.6758
Å
晶胞参数 b
8.6758
Å
晶胞参数 c
8.6758
Å
α 角
103.88
°
β 角
111.68
°
γ 角
112.99
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6AlIr2
Pm
12.00 · 66.7%
Al
2.00 · 11.1%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0294
eV/atom
形成能
-0.4799
eV/atom
校正后总能量
-108.5807
eV
原始总能量
-108.5807
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
14.1420
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Pm2Al3Ir Pm4AlIr Pm5Ir2

计算时间

2023-07-06 10:57:57.741072

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: agm005806478).

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 agm005806478
data_agm005806478
_cell_length_a     8.67582
_cell_length_b     8.67582
_cell_length_c     8.67582
_cell_angle_alpha  103.88491
_cell_angle_beta   111.67730
_cell_angle_gamma  112.99490
_cell_volume       499.09131
_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 0.53380 0.71291 0.82088 1.00000
  Pm2 Pm 0.46620 0.28708 0.17911 1.00000
  Pm3 Pm 0.10797 0.28709 0.82088 1.00000
  Pm4 Pm 0.89203 0.71292 0.17911 1.00000
  Pm5 Pm 0.80327 0.76188 0.56514 1.00000
  Pm6 Pm 0.19673 0.23812 0.43485 1.00000
  Pm7 Pm 0.19673 0.76188 0.95862 1.00000
  Pm8 Pm 0.80327 0.23812 0.04139 1.00000
  Pm9 Pm 0.69073 0.35901 0.66827 1.00000
  Pm10 Pm 0.30927 0.64099 0.33173 1.00000
  Pm11 Pm 0.30927 0.97754 0.66827 1.00000
  Pm12 Pm 0.69073 0.02246 0.33173 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.99999 0.00000 0.99999 1.00000
  Ir1 Ir 0.50000 0.36786 0.86786 1.00000
  Ir2 Ir 0.50000 0.63214 0.13214 1.00000
  Ir3 Ir 0.67774 1.00000 0.67774 1.00000
  Ir4 Ir 0.32227 0.00000 0.32227 1.00000
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