导航

HEAS Data Platform · 材料科学计算数据库

Nd2Sm3PaAs6

Alexandria ALEX

Alex-ID: agm033688577 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd2Sm3PaAs6
Alex-ID
agm033688577
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
316.15
ų
晶胞参数 a
9.4027
Å
晶胞参数 b
9.4027
Å
晶胞参数 c
8.4233
Å
α 角
76.95
°
β 角
103.05
°
γ 角
154.13
°

组成

元素组成（原子分数）
组成信息
化学式
Nd2Sm3PaAs6
Nd
2.00 · 16.7%
Sm
3.00 · 25.0%
Pa
1.00 · 8.3%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-1.4519
eV/atom
校正后总能量
-78.5345
eV
原始总能量
-78.5344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0186
eV
费米能级态密度
4.9998
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_201_spg12

分解产物

Sm5PaAs6 Nd3Sm2PaAs6

计算时间

2025-01-30 17:38:59

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: agm033688577).

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 agm033688577
data_agm033688577
_cell_length_a     9.40275
_cell_length_b     9.40275
_cell_length_c     8.42328
_cell_angle_alpha  76.95487
_cell_angle_beta   103.04513
_cell_angle_gamma  154.12594
_cell_volume       316.15405
_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 0.16847 0.83153 0.33094 1.00000
  Nd2 Nd 0.83153 0.16847 0.66906 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16769 0.83231 0.83696 1.00000
  Sm3 Sm 0.83231 0.16769 0.16304 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.66115 0.33885 0.58240 1.00000
  As2 As 0.33369 0.66631 0.91882 1.00000
  As3 As 0.33885 0.66115 0.41760 1.00000
  As4 As 0.00041 0.99959 0.74023 1.00000
  As5 As 0.99959 0.00041 0.25977 1.00000
  As6 As 0.66631 0.33369 0.08118 1.00000
获取直接链接