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Ac5La8Pr

Alexandria ALEX

Alex-ID: agm006111201 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式
Ac5La8Pr
Alex-ID
agm006111201
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
556.31
ų
晶胞参数 a
8.7892
Å
晶胞参数 b
8.8328
Å
晶胞参数 c
9.5491
Å
α 角
111.37
°
β 角
111.31
°
γ 角
107.63
°

组成

元素组成（原子分数）
组成信息
化学式
Ac5La8Pr
Ac
5.00 · 35.7%
La
8.00 · 57.1%
Pr
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.1138
eV/atom
形成能
0.1105
eV/atom
校正后总能量
-63.1986
eV
原始总能量
-63.1986
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
22.1744
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_174_spg1

分解产物

La5Pr La9Pr Ac

计算时间

2023-08-13 17:06:51.525264

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: agm006111201).

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 agm006111201
data_agm006111201
_cell_length_a     8.78924
_cell_length_b     8.83281
_cell_length_c     9.54906
_cell_angle_alpha  111.37306
_cell_angle_beta   111.30942
_cell_angle_gamma  107.63274
_cell_volume       556.30733
_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 0.98702 0.24142 0.01131 1.00000
  Ac2 Ac 0.75231 0.88206 0.14361 1.00000
  Ac3 Ac 0.82037 0.66210 0.73146 1.00000
  Ac4 Ac 0.62853 0.11966 0.51968 1.00000
  Ac5 Ac 0.34589 0.05606 0.04119 1.00000
  La1 La 0.12678 0.74576 0.16241 1.00000
  La2 La 0.03298 0.04860 0.62894 1.00000
  La3 La 0.85077 0.36598 0.34971 1.00000
  La4 La 0.58121 0.36407 0.90688 1.00000
  La5 La 0.51491 0.59555 0.29239 1.00000
  La6 La 0.49689 0.83960 0.71736 1.00000
  La7 La 0.27904 0.29422 0.45069 1.00000
  La8 La 0.11614 0.75098 0.46769 1.00000
  Pr1 Pr 0.21717 0.53395 0.82668 1.00000
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