导航

HEAS Data Platform · 材料科学计算数据库

Pr12ScCd3

Alexandria ALEX

Alex-ID: agm005885136 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Pr12ScCd3
Alex-ID
agm005885136
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
512.86
ų
晶胞参数 a
5.0271
Å
晶胞参数 b
5.0271
Å
晶胞参数 c
20.2941
Å
α 角
90.00
°
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
Pr12ScCd3
Pr
12.00 · 75.0%
Sc
1.00 · 6.3%
Cd
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0467
eV/atom
形成能
-0.0704
eV/atom
校正后总能量
-67.6352
eV
原始总能量
-67.6352
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
23.1568
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

Pr Sc PrCd

计算时间

2023-07-23 23:02:31.443919

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: agm005885136).

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 agm005885136
data_agm005885136
_cell_length_a     5.02709
_cell_length_b     5.02709
_cell_length_c     20.29409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.86491
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.25098 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 0.74902 1.00000
  Pr5 Pr 0.50000 0.00000 0.12624 1.00000
  Pr6 Pr 0.50000 0.00000 0.37586 1.00000
  Pr7 Pr 0.50000 0.00000 0.62414 1.00000
  Pr8 Pr 0.50000 0.00000 0.87376 1.00000
  Pr9 Pr 0.00000 0.50000 0.12624 1.00000
  Pr10 Pr 0.00000 0.50000 0.37586 1.00000
  Pr11 Pr 0.00000 0.50000 0.62414 1.00000
  Pr12 Pr 0.00000 0.50000 0.87376 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.25397 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.74603 1.00000
获取直接链接