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Pm2Zn3Os

Alexandria ALEX

Alex-ID: agm032304209 · 空间群: Fmmm (#69)

基础信息

化学式
Pm2Zn3Os
Alex-ID
agm032304209
元素数
3
位点数
12
空间群
Fmmm (#69)
晶系
orthorhombic
体积
253.40
ų
晶胞参数 a
8.8284
Å
晶胞参数 b
8.5107
Å
晶胞参数 c
5.7983
Å
α 角
73.45
°
β 角
67.53
°
γ 角
39.02
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Zn3Os
Pm
4.00 · 33.3%
Zn
6.00 · 50.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1086
eV/atom
形成能
-0.2022
eV/atom
校正后总能量
-51.5578
eV
原始总能量
-51.5578
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0135
eV
费米能级态密度
8.7734
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1816_spg12

分解产物

PmZn2 PmOs2

计算时间

2025-04-14 15:00:36

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: agm032304209).

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 agm032304209
data_agm032304209
_cell_length_a     8.82837
_cell_length_b     8.51074
_cell_length_c     5.79828
_cell_angle_alpha  73.45051
_cell_angle_beta   67.53099
_cell_angle_gamma  39.01849
_cell_volume       253.40241
_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 0.25000 0.25000 0.25000 1.00000
  Pm2 Pm 0.25933 0.74067 0.74067 1.00000
  Pm3 Pm 0.75000 0.75000 0.75000 1.00000
  Pm4 Pm 0.74067 0.25933 0.25933 1.00000
  Zn1 Zn 0.83508 0.33145 0.66855 1.00000
  Zn2 Zn 0.66855 0.16492 0.83508 1.00000
  Zn3 Zn 0.16492 0.66855 0.33145 1.00000
  Zn4 Zn 0.33145 0.83508 0.16492 1.00000
  Zn5 Zn 0.16841 0.16841 0.83159 1.00000
  Zn6 Zn 0.83159 0.83159 0.16841 1.00000
  Os1 Os 0.66271 0.66271 0.33729 1.00000
  Os2 Os 0.33729 0.33729 0.66271 1.00000
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