导航

HEAS Data Platform · 材料科学计算数据库

Pr2NdYIn2

Alexandria ALEX

Alex-ID: agm046476296 · 空间群: Pmc2_1 (#26)

Alexandria Database API

基础信息

化学式
Pr2NdYIn2
Alex-ID
agm046476296
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
373.05
ų
晶胞参数 a
5.3397
Å
晶胞参数 b
6.8850
Å
晶胞参数 c
10.1472
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
Pr2NdYIn2
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
Y
2.00 · 16.7%
In
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0094
eV/atom
形成能
-0.3439
eV/atom
校正后总能量
-56.8123
eV
原始总能量
-56.8123
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
13.0174
总磁矩
0.0009
μB

其他信息

原型 ID

ABC2D2_215_spg26

分解产物

Pr5NdIn2 Pr2Y3In4 PrNd5In2 Y2In

计算时间

2025-01-19 13:21:50

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: agm046476296).

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 agm046476296
data_agm046476296
_cell_length_a     5.33965
_cell_length_b     6.88496
_cell_length_c     10.14724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       373.04580
_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 0.04326 0.96252 1.00000
  Pr2 Pr 0.00000 0.31408 0.81848 1.00000
  Pr3 Pr 0.50000 0.54326 0.03748 1.00000
  Pr4 Pr 0.00000 0.81408 0.18152 1.00000
  Nd1 Nd 0.50000 0.19996 0.32596 1.00000
  Nd2 Nd 0.50000 0.69996 0.67404 1.00000
  Y1 Y 0.00000 0.97554 0.53945 1.00000
  Y2 Y 0.00000 0.47554 0.46055 1.00000
  In1 In 0.00000 0.29628 0.14794 1.00000
  In2 In 0.50000 0.21652 0.64074 1.00000
  In3 In 0.00000 0.79628 0.85206 1.00000
  In4 In 0.50000 0.71652 0.35926 1.00000
获取直接链接