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Pr8Ni17As14

Alexandria ALEX

Alex-ID: agm017374571 · 空间群: I4cm (#108)

Alexandria Database API

基础信息

化学式
Pr8Ni17As14
Alex-ID
agm017374571
元素数
3
位点数
78
空间群
I4cm (#108)
晶系
tetragonal
体积
1,318.07
ų
晶胞参数 a
12.7107
Å
晶胞参数 b
12.7107
Å
晶胞参数 c
12.7107
Å
α 角
125.30
°
β 角
125.30
°
γ 角
81.05
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Ni17As14
Pr
16.00 · 20.5%
Ni
34.00 · 43.6%
As
28.00 · 35.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8119
eV/atom
校正后总能量
-466.7102
eV
原始总能量
-466.7102
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
39.2823
总磁矩
0.0002
μB

其他信息

原型 ID

A8B14C17_0_spg108

分解产物

Pr8Ni17As14

计算时间

2024-08-08 16:34:54.639946

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: agm017374571).

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 agm017374571
data_agm017374571
_cell_length_a     12.71073
_cell_length_b     12.71073
_cell_length_c     12.71073
_cell_angle_alpha  125.29699
_cell_angle_beta   125.29699
_cell_angle_gamma  81.04669
_cell_volume       1318.07003
_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 0.43208 0.93208 0.01119 1.00000
  Pr2 Pr 0.92090 0.42090 0.98881 1.00000
  Pr3 Pr 0.93208 0.92090 0.50000 1.00000
  Pr4 Pr 0.42090 0.43208 0.50000 1.00000
  Pr5 Pr 0.17289 0.17289 0.00000 1.00000
  Pr6 Pr 0.67289 0.67289 0.00000 1.00000
  Pr7 Pr 0.18206 0.68206 0.50000 1.00000
  Pr8 Pr 0.68206 0.18206 0.50000 1.00000
  Pr9 Pr 0.17543 0.42408 0.74681 1.00000
  Pr10 Pr 0.67726 0.42861 0.25319 1.00000
  Pr11 Pr 0.42408 0.67726 0.24865 1.00000
  Pr12 Pr 0.17726 0.92408 0.24865 1.00000
  Pr13 Pr 0.42861 0.17543 0.75135 1.00000
  Pr14 Pr 0.67543 0.92861 0.75135 1.00000
  Pr15 Pr 0.92861 0.17726 0.25319 1.00000
  Pr16 Pr 0.92408 0.67543 0.74681 1.00000
  Ni1 Ni 0.85963 0.09264 0.73002 1.00000
  Ni2 Ni 0.36263 0.12961 0.26998 1.00000
  Ni3 Ni 0.09264 0.36263 0.23302 1.00000
  Ni4 Ni 0.86263 0.59264 0.23302 1.00000
  Ni5 Ni 0.12961 0.85963 0.76698 1.00000
  Ni6 Ni 0.35963 0.62961 0.76698 1.00000
  Ni7 Ni 0.62961 0.86263 0.26998 1.00000
  Ni8 Ni 0.59264 0.35963 0.73002 1.00000
  Ni9 Ni 0.67482 0.17482 0.24893 1.00000
  Ni10 Ni 0.92589 0.42589 0.75107 1.00000
  Ni11 Ni 0.17482 0.92589 0.50000 1.00000
  Ni12 Ni 0.42589 0.67482 0.50000 1.00000
  Ni13 Ni 0.43152 0.93152 0.26372 1.00000
  Ni14 Ni 0.66780 0.16780 0.73628 1.00000
  Ni15 Ni 0.93152 0.66780 0.50000 1.00000
  Ni16 Ni 0.16780 0.43152 0.50000 1.00000
  Ni17 Ni 0.75143 0.25143 0.02174 1.00000
  Ni18 Ni 0.22969 0.72969 0.97826 1.00000
  Ni19 Ni 0.25143 0.22969 0.50000 1.00000
  Ni20 Ni 0.72969 0.75143 0.50000 1.00000
  Ni21 Ni 0.18026 0.17545 0.75260 1.00000
  Ni22 Ni 0.42286 0.42767 0.24740 1.00000
  Ni23 Ni 0.17545 0.42286 0.99519 1.00000
  Ni24 Ni 0.92286 0.67545 0.99519 1.00000
  Ni25 Ni 0.42767 0.18026 0.00481 1.00000
  Ni26 Ni 0.68026 0.92767 0.00481 1.00000
  Ni27 Ni 0.92767 0.92286 0.24740 1.00000
  Ni28 Ni 0.67545 0.68026 0.75260 1.00000
  Ni29 Ni 0.17388 0.67388 0.24225 1.00000
  Ni30 Ni 0.43164 0.93164 0.75775 1.00000
  Ni31 Ni 0.67388 0.43164 0.50000 1.00000
  Ni32 Ni 0.93164 0.17388 0.50000 1.00000
  Ni33 Ni 0.00092 0.00092 0.00000 1.00000
  Ni34 Ni 0.50092 0.50092 0.00000 1.00000
  As1 As 0.23972 0.98641 0.75535 1.00000
  As2 As 0.23106 0.48437 0.24465 1.00000
  As3 As 0.98641 0.23106 0.74670 1.00000
  As4 As 0.73106 0.48641 0.74670 1.00000
  As5 As 0.48437 0.23972 0.25330 1.00000
  As6 As 0.73972 0.98437 0.25330 1.00000
  As7 As 0.98437 0.73106 0.24465 1.00000
  As8 As 0.48641 0.73972 0.75535 1.00000
  As9 As 0.93092 0.90643 0.73217 1.00000
  As10 As 0.17426 0.19876 0.26783 1.00000
  As11 As 0.90643 0.17426 0.97551 1.00000
  As12 As 0.67426 0.40643 0.97551 1.00000
  As13 As 0.19876 0.93092 0.02449 1.00000
  As14 As 0.43092 0.69876 0.02449 1.00000
  As15 As 0.69876 0.67426 0.26783 1.00000
  As16 As 0.40643 0.43092 0.73217 1.00000
  As17 As 0.37084 0.37084 0.00000 1.00000
  As18 As 0.87084 0.87084 0.00000 1.00000
  As19 As 0.94958 0.44958 0.31310 1.00000
  As20 As 0.13648 0.63648 0.68690 1.00000
  As21 As 0.44958 0.13648 0.50000 1.00000
  As22 As 0.63648 0.94958 0.50000 1.00000
  As23 As 0.36280 0.86280 0.50000 1.00000
  As24 As 0.86280 0.36280 0.50000 1.00000
  As25 As 0.61931 0.11931 0.00469 1.00000
  As26 As 0.11462 0.61462 0.99531 1.00000
  As27 As 0.11931 0.11462 0.50000 1.00000
  As28 As 0.61462 0.61931 0.50000 1.00000
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