导航

HEAS Data Platform · 材料科学计算数据库

LaPr5Cd6

Alexandria ALEX

Alex-ID: agm063746054 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
LaPr5Cd6
Alex-ID
agm063746054
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
353.45
ų
晶胞参数 a
9.5451
Å
晶胞参数 b
9.5451
Å
晶胞参数 c
9.5451
Å
α 角
146.44
°
β 角
132.11
°
γ 角
59.74
°

组成

元素组成（原子分数）
组成信息
化学式
LaPr5Cd6
La
1.00 · 8.3%
Pr
5.00 · 41.7%
Cd
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-0.3150
eV/atom
校正后总能量
-38.1690
eV
原始总能量
-38.1690
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
14.3073
总磁矩
1.9527
μB

其他信息

原型 ID

AB5C6_91_spg71

分解产物

LaPr2Cd3 PrCd

计算时间

2024-11-09 15:00:59.180048

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: agm063746054).

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 agm063746054
data_agm063746054
_cell_length_a     9.54506
_cell_length_b     9.54506
_cell_length_c     9.54506
_cell_angle_alpha  146.43782
_cell_angle_beta   132.11060
_cell_angle_gamma  59.74494
_cell_volume       353.44680
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.16494 0.66494 0.50000 1.00000
  Pr2 Pr 0.33272 0.33272 0.00000 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.66728 0.66728 0.00000 1.00000
  Pr5 Pr 0.83506 0.33506 0.50000 1.00000
  Cd1 Cd 0.08454 0.83194 0.25260 1.00000
  Cd2 Cd 0.57934 0.83194 0.74740 1.00000
  Cd3 Cd 0.25519 0.50000 0.75519 1.00000
  Cd4 Cd 0.74481 0.50000 0.24481 1.00000
  Cd5 Cd 0.42066 0.16806 0.25260 1.00000
  Cd6 Cd 0.91546 0.16806 0.74740 1.00000
获取直接链接