导航

HEAS Data Platform · 材料科学计算数据库

La2Pr3Dy8

Alexandria ALEX

Alex-ID: agm005607804 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
La2Pr3Dy8
Alex-ID
agm005607804
元素数
3
位点数
13
空间群
P-1 (#2)
晶系
triclinic
体积
434.73
ų
晶胞参数 a
6.2842
Å
晶胞参数 b
6.2591
Å
晶胞参数 c
11.9632
Å
α 角
69.64
°
β 角
85.11
°
γ 角
80.36
°

组成

元素组成（原子分数）
组成信息
化学式
La2Pr3Dy8
La
2.00 · 15.4%
Pr
3.00 · 23.1%
Dy
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
0.0263
eV/atom
校正后总能量
-60.6942
eV
原始总能量
-60.6942
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
19.4465
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_364_spg2

分解产物

La3Pr5 PrDy5 LaDy4

计算时间

2023-06-15 22:37:38.269180

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: agm005607804).

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 agm005607804
data_agm005607804
_cell_length_a     6.28421
_cell_length_b     6.25907
_cell_length_c     11.96321
_cell_angle_alpha  69.63586
_cell_angle_beta   85.10680
_cell_angle_gamma  80.36140
_cell_volume       434.72928
_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
  La1 La 0.76837 0.84802 0.53791 1.00000
  La2 La 0.23163 0.15198 0.46209 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.46236 0.30895 0.92193 1.00000
  Pr3 Pr 0.53764 0.69105 0.07807 1.00000
  Dy1 Dy 0.07532 0.38197 0.15470 1.00000
  Dy2 Dy 0.92468 0.61803 0.84530 1.00000
  Dy3 Dy 0.15398 0.76859 0.30728 1.00000
  Dy4 Dy 0.84602 0.23141 0.69272 1.00000
  Dy5 Dy 0.38403 0.92381 0.76857 1.00000
  Dy6 Dy 0.30800 0.53678 0.61609 1.00000
  Dy7 Dy 0.69200 0.46322 0.38391 1.00000
  Dy8 Dy 0.61597 0.07619 0.23143 1.00000
获取直接链接