导航

HEAS Data Platform · 材料科学计算数据库

PrNd2I

Alexandria ALEX

Alex-ID: agm005124409 · 空间群: R3m (#160)

基础信息

化学式
PrNd2I
Alex-ID
agm005124409
元素数
3
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
140.61
ų
晶胞参数 a
3.8614
Å
晶胞参数 b
3.8614
Å
晶胞参数 c
11.1150
Å
α 角
79.99
°
β 角
79.99
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrNd2I
Pr
1.00 · 25.0%
Nd
2.00 · 50.0%
I
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.3777
eV/atom
校正后总能量
-17.3897
eV
原始总能量
-17.3897
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
6.1644
总磁矩
0.1903
μB

其他信息

原型 ID

ABC2_900_spg160

分解产物

PrNd2 Nd PrI2

计算时间

2022-07-07 16:31:44.943798

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: agm005124409).

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 agm005124409
data_agm005124409
_cell_length_a     3.86143
_cell_length_b     3.86143
_cell_length_c     11.11505
_cell_angle_alpha  79.98715
_cell_angle_beta   79.98715
_cell_angle_gamma  60.00453
_cell_volume       140.61274
_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 0.49989 0.49989 0.50025 1.00000
  Nd1 Nd 0.07724 0.07724 0.76848 1.00000
  Nd2 Nd 0.25627 0.25627 0.23090 1.00000
  I1 I 0.66660 0.66660 0.00036 1.00000
获取直接链接