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Pm3Al7Zn4

Alexandria ALEX

Alex-ID: agm005701985 · 空间群: C2/m (#12)

基础信息

化学式
Pm3Al7Zn4
Alex-ID
agm005701985
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
272.78
ų
晶胞参数 a
4.2924
Å
晶胞参数 b
8.3287
Å
晶胞参数 c
8.4184
Å
α 角
72.99
°
β 角
75.23
°
γ 角
75.07
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3Al7Zn4
Pm
3.00 · 21.4%
Al
7.00 · 50.0%
Zn
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0273
eV/atom
形成能
-0.4096
eV/atom
校正后总能量
-51.3179
eV
原始总能量
-51.3179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0900
eV
费米能级态密度
6.3038
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

PmAl3 Pm(AlZn)2

计算时间

2023-06-29 15:58:49.959826

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: agm005701985).

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 agm005701985
data_agm005701985
_cell_length_a     4.29240
_cell_length_b     8.32869
_cell_length_c     8.41844
_cell_angle_alpha  72.99163
_cell_angle_beta   75.22996
_cell_angle_gamma  75.06712
_cell_volume       272.77511
_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 0.31639 0.17919 0.18803 1.00000
  Pm2 Pm 0.68361 0.82081 0.81197 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.33236 0.80589 0.52938 1.00000
  Al2 Al 0.49507 0.22111 0.78875 1.00000
  Al3 Al 0.84686 0.38610 0.92018 1.00000
  Al4 Al 0.66764 0.19411 0.47062 1.00000
  Al5 Al 0.15314 0.61390 0.07982 1.00000
  Al6 Al 0.00000 0.00000 0.00000 1.00000
  Al7 Al 0.50493 0.77889 0.21125 1.00000
  Zn1 Zn 0.65987 0.45831 0.22195 1.00000
  Zn2 Zn 0.34013 0.54169 0.77805 1.00000
  Zn3 Zn 0.86701 0.90786 0.35813 1.00000
  Zn4 Zn 0.13299 0.09214 0.64187 1.00000
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