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Ac3Pm3Pr5

Alexandria ALEX

Alex-ID: agm005686327 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Ac3Pm3Pr5
Alex-ID
agm005686327
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
515.30
ų
晶胞参数 a
6.1258
Å
晶胞参数 b
9.8556
Å
晶胞参数 c
9.8556
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Pm3Pr5
Ac
3.00 · 27.3%
Pm
3.00 · 27.3%
Pr
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.7049
eV/atom
形成能
0.6497
eV/atom
校正后总能量
-43.3504
eV
原始总能量
-43.3504
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
22.7135
总磁矩
0.0050
μB

其他信息

原型 ID

A3B3C5_59_spg189

分解产物

Pm2Pr Ac12Pm5Pr Pr

计算时间

2023-06-24 09:16:07.336593

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: agm005686327).

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 agm005686327
data_agm005686327
_cell_length_a     6.12584
_cell_length_b     9.85560
_cell_length_c     9.85560
_cell_angle_alpha  119.99991
_cell_angle_beta   90.00006
_cell_angle_gamma  89.99636
_cell_volume       515.30365
_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
  Ac1 Ac 0.00003 0.56852 1.00000 1.00000
  Ac2 Ac 0.00000 1.00000 0.56852 1.00000
  Ac3 Ac 0.99997 0.43148 0.43148 1.00000
  Pm1 Pm 0.50000 0.73178 1.00000 1.00000
  Pm2 Pm 0.50000 0.26822 0.26822 1.00000
  Pm3 Pm 0.50000 1.00000 0.73178 1.00000
  Pr1 Pr 0.50000 0.66667 0.33333 1.00000
  Pr2 Pr 0.50000 0.33333 0.66667 1.00000
  Pr3 Pr 0.50006 0.36498 1.00000 1.00000
  Pr4 Pr 0.49994 0.63502 0.63502 1.00000
  Pr5 Pr 0.50000 1.00000 0.36498 1.00000
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