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Pm(Zn2Ir)4

Alexandria ALEX

Alex-ID: agm003672267 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm(Zn2Ir)4
Alex-ID
agm003672267
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
210.14
ų
晶胞参数 a
5.6173
Å
晶胞参数 b
6.7303
Å
晶胞参数 c
6.7303
Å
α 角
79.97
°
β 角
65.34
°
γ 角
65.34
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(Zn2Ir)4
Pm
1.00 · 7.7%
Zn
8.00 · 61.5%
Ir
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-0.3259
eV/atom
校正后总能量
-54.6569
eV
原始总能量
-54.6569
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
5.2960
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_67_spg139

分解产物

PmZn3Ir2 Zn41Ir8 Zn2Ir

计算时间

2022-04-21 08:48:24.807698

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: agm003672267).

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 agm003672267
data_agm003672267
_cell_length_a     5.61726
_cell_length_b     6.73034
_cell_length_c     6.73034
_cell_angle_alpha  79.97099
_cell_angle_beta   65.33519
_cell_angle_gamma  65.33519
_cell_volume       210.13623
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.33869 0.66131 1.00000
  Zn2 Zn 1.00000 0.66131 0.33869 1.00000
  Zn3 Zn 0.33869 0.66131 0.66131 1.00000
  Zn4 Zn 0.66131 0.33869 0.33869 1.00000
  Zn5 Zn 0.50000 0.77338 0.22662 1.00000
  Zn6 Zn 0.50000 0.22662 0.77338 1.00000
  Zn7 Zn 0.27338 0.22662 0.22662 1.00000
  Zn8 Zn 0.72662 0.77338 0.77338 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.50000 0.50000 0.00000 1.00000
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