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Nd4Pd2I3

Alexandria ALEX

Alex-ID: agm005694246 · 空间群: P-3m1 (#164)

基础信息

化学式
Nd4Pd2I3
Alex-ID
agm005694246
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
310.90
ų
晶胞参数 a
4.2447
Å
晶胞参数 b
4.2447
Å
晶胞参数 c
19.9251
Å
α 角
90.05
°
β 角
89.95
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Pd2I3
Nd
4.00 · 44.4%
Pd
2.00 · 22.2%
I
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-0.9836
eV/atom
校正后总能量
-42.9782
eV
原始总能量
-42.9782
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
6.2260
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Nd7Pd3 NdPd NdI2

计算时间

2023-06-27 20:41:54.121958

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: agm005694246).

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 agm005694246
data_agm005694246
_cell_length_a     4.24472
_cell_length_b     4.24473
_cell_length_c     19.92511
_cell_angle_alpha  90.04747
_cell_angle_beta   89.95251
_cell_angle_gamma  120.00176
_cell_volume       310.90142
_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
  Nd1 Nd 0.33368 0.66632 0.87356 1.00000
  Nd2 Nd 0.99922 0.00078 0.28833 1.00000
  Nd3 Nd 0.00078 0.99922 0.71167 1.00000
  Nd4 Nd 0.66632 0.33368 0.12644 1.00000
  Pd1 Pd 0.66722 0.33278 0.79728 1.00000
  Pd2 Pd 0.33278 0.66722 0.20272 1.00000
  I1 I 0.66561 0.33439 0.39737 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33439 0.66561 0.60263 1.00000
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