导航

HEAS Data Platform · 材料科学计算数据库

Ac2Pm7Pr4

Alexandria ALEX

Alex-ID: agm005641968 · 空间群: P-31m (#162)

Alexandria Database API

基础信息

化学式
Ac2Pm7Pr4
Alex-ID
agm005641968
元素数
3
位点数
13
空间群
P-31m (#162)
晶系
trigonal
体积
479.10
ų
晶胞参数 a
6.3816
Å
晶胞参数 b
6.3816
Å
晶胞参数 c
13.5842
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac2Pm7Pr4
Ac
2.00 · 15.4%
Pm
7.00 · 53.8%
Pr
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1902
eV/atom
形成能
0.1573
eV/atom
校正后总能量
-58.5624
eV
原始总能量
-58.5624
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
19.0287
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C7_84_spg162

分解产物

Pm2Pr Ac12Pm5Pr Pr

计算时间

2023-06-15 09:27:03.041582

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: agm005641968).

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 agm005641968
data_agm005641968
_cell_length_a     6.38164
_cell_length_b     6.38164
_cell_length_c     13.58415
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       479.10182
_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 0.66667 0.33333 0.00000 1.00000
  Ac2 Ac 0.33333 0.66667 0.00000 1.00000
  Pm1 Pm 1.00000 0.36652 0.77827 1.00000
  Pm2 Pm 0.00000 0.63348 0.22173 1.00000
  Pm3 Pm 0.00000 0.00000 0.00000 1.00000
  Pm4 Pm 0.36652 0.00000 0.77827 1.00000
  Pm5 Pm 0.63348 1.00000 0.22173 1.00000
  Pm6 Pm 0.36652 0.36652 0.22173 1.00000
  Pm7 Pm 0.63348 0.63348 0.77827 1.00000
  Pr1 Pr 0.00000 0.00000 0.60853 1.00000
  Pr2 Pr 0.00000 0.00000 0.39147 1.00000
  Pr3 Pr 0.66667 0.33333 0.50000 1.00000
  Pr4 Pr 0.33333 0.66667 0.50000 1.00000
获取直接链接