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Ac5La3Pr4

Alexandria ALEX

Alex-ID: agm005696493 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Ac5La3Pr4
Alex-ID
agm005696493
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
481.12
ų
晶胞参数 a
7.6836
Å
晶胞参数 b
9.3953
Å
晶胞参数 c
13.8732
Å
α 角
132.88
°
β 角
123.84
°
γ 角
89.70
°

组成

元素组成（原子分数）
组成信息
化学式
Ac5La3Pr4
Ac
5.00 · 41.7%
La
3.00 · 25.0%
Pr
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
0.0274
eV/atom
校正后总能量
-54.1314
eV
原始总能量
-54.1314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
22.9039
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

LaPr La3Pr5 Ac

计算时间

2023-06-29 12:50:37.562271

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: agm005696493).

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 agm005696493
data_agm005696493
_cell_length_a     7.68361
_cell_length_b     9.39533
_cell_length_c     13.87320
_cell_angle_alpha  132.88133
_cell_angle_beta   123.83556
_cell_angle_gamma  89.70480
_cell_volume       481.12263
_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 0.32552 0.66160 0.82451 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.75092 0.49990 0.00084 1.00000
  Ac4 Ac 0.24908 0.50010 0.99916 1.00000
  Ac5 Ac 0.67448 0.33840 0.17549 1.00000
  La1 La 0.57853 0.16774 0.33344 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.42147 0.83226 0.66656 1.00000
  Pr1 Pr 0.91359 0.83340 0.66782 1.00000
  Pr2 Pr 0.83368 0.67114 0.83242 1.00000
  Pr3 Pr 0.16632 0.32886 0.16758 1.00000
  Pr4 Pr 0.08641 0.16660 0.33218 1.00000
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