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NdAs2Pd3

Alexandria ALEX

Alex-ID: agm005287475 · 空间群: C2/m (#12)

基础信息

化学式
NdAs2Pd3
Alex-ID
agm005287475
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
335.15
ų
晶胞参数 a
8.6459
Å
晶胞参数 b
8.6459
Å
晶胞参数 c
10.1057
Å
α 角
72.68
°
β 角
72.68
°
γ 角
27.78
°

组成

元素组成(原子分数)
组成信息
化学式
NdAs2Pd3
Nd
3.00 · 16.7%
As
6.00 · 33.3%
Pd
9.00 · 50.0%

能量与稳定性

凸包上方能量
0.0045
eV/atom
形成能
-0.8157
eV/atom
校正后总能量
-103.6317
eV
原始总能量
-103.6317
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
9.5427
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_326_spg12

分解产物

Nd5As12Pd19 Nd7As12Pd17

计算时间

2023-05-07 12:12:19.147320

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: agm005287475).

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 agm005287475
data_agm005287475
_cell_length_a     8.64594
_cell_length_b     8.64594
_cell_length_c     10.10575
_cell_angle_alpha  72.67852
_cell_angle_beta   72.67852
_cell_angle_gamma  27.78251
_cell_volume       335.14725
_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 0.84640 0.84640 0.69946 1.00000
  Nd2 Nd 0.15360 0.15360 0.30054 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.80049 0.80049 0.13117 1.00000
  As2 As 0.19951 0.19951 0.86883 1.00000
  As3 As 0.53760 0.53760 0.21252 1.00000
  As4 As 0.46240 0.46240 0.78748 1.00000
  As5 As 0.63661 0.63661 0.54631 1.00000
  As6 As 0.36339 0.36339 0.45369 1.00000
  Pd1 Pd 0.95777 0.95777 0.33378 1.00000
  Pd2 Pd 0.04223 0.04223 0.66622 1.00000
  Pd3 Pd 0.77976 0.77976 0.39114 1.00000
  Pd4 Pd 0.22024 0.22024 0.60886 1.00000
  Pd5 Pd 0.37493 0.37493 0.20195 1.00000
  Pd6 Pd 0.62507 0.62507 0.79805 1.00000
  Pd7 Pd 0.50000 0.50000 0.50000 1.00000
  Pd8 Pd 0.67943 0.67943 0.03348 1.00000
  Pd9 Pd 0.32057 0.32057 0.96652 1.00000
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