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Pm3Zn9Cu2

Alexandria ALEX

Alex-ID: agm005603033 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Pm3Zn9Cu2
Alex-ID
agm005603033
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
256.29
ų
晶胞参数 a
4.4085
Å
晶胞参数 b
8.1985
Å
晶胞参数 c
8.1985
Å
α 角
65.93
°
β 角
74.40
°
γ 角
74.40
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3Zn9Cu2
Pm
3.00 · 21.4%
Zn
9.00 · 64.3%
Cu
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0300
eV/atom
形成能
-0.2871
eV/atom
校正后总能量
-38.0950
eV
原始总能量
-38.0950
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
9.9503
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

PmZn3Cu2 PmZn3

计算时间

2023-06-14 00:40:49.439648

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: agm005603033).

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 agm005603033
data_agm005603033
_cell_length_a     4.40850
_cell_length_b     8.19848
_cell_length_c     8.19848
_cell_angle_alpha  65.93387
_cell_angle_beta   74.40352
_cell_angle_gamma  74.40353
_cell_volume       256.29176
_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
  Pm2 Pm 0.69916 0.30084 0.30084 1.00000
  Pm3 Pm 0.30084 0.69916 0.69916 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.65928 0.98308 0.69836 1.00000
  Zn3 Zn 0.34072 0.01692 0.30164 1.00000
  Zn4 Zn 0.65928 0.69836 0.98308 1.00000
  Zn5 Zn 0.34072 0.30164 0.01692 1.00000
  Zn6 Zn 0.86831 0.84809 0.41529 1.00000
  Zn7 Zn 0.13169 0.15191 0.58471 1.00000
  Zn8 Zn 0.86831 0.41529 0.84809 1.00000
  Zn9 Zn 0.13169 0.58471 0.15191 1.00000
  Cu1 Cu 0.50000 0.31174 0.68826 1.00000
  Cu2 Cu 0.50000 0.68826 0.31174 1.00000
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