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PrPu5Sb8

Alexandria ALEX

Alex-ID: agm027375960 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
PrPu5Sb8
Alex-ID
agm027375960
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
396.22
ų
晶胞参数 a
8.0197
Å
晶胞参数 b
8.0197
Å
晶胞参数 c
9.2857
Å
α 角
54.54
°
β 角
54.54
°
γ 角
70.35
°

组成

元素组成（原子分数）
组成信息
化学式
PrPu5Sb8
Pr
1.00 · 7.1%
Pu
5.00 · 35.7%
Sb
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0623
eV/atom
形成能
-0.5987
eV/atom
校正后总能量
-117.8049
eV
原始总能量
-117.8049
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
52.9450
总磁矩
5.0102
μB

其他信息

原型 ID

AB5C8_131_spg5

分解产物

PuSb2 Pu4Sb3 PrSb

计算时间

2024-09-13 12:56:40.608915

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: agm027375960).

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 agm027375960
data_agm027375960
_cell_length_a     8.01974
_cell_length_b     8.01974
_cell_length_c     9.28572
_cell_angle_alpha  54.53969
_cell_angle_beta   54.53969
_cell_angle_gamma  70.34955
_cell_volume       396.22049
_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 0.25052 0.74948 0.00000 1.00000
  Pu1 Pu 0.37540 0.13308 0.37199 1.00000
  Pu2 Pu 0.00397 0.24621 0.12073 1.00000
  Pu3 Pu 0.86692 0.62460 0.62801 1.00000
  Pu4 Pu 0.49943 0.50057 0.50000 1.00000
  Pu5 Pu 0.75379 0.99603 0.87927 1.00000
  Sb1 Sb 0.63444 0.03905 0.58448 1.00000
  Sb2 Sb 0.12346 0.71873 0.74144 1.00000
  Sb3 Sb 0.46557 0.36664 0.90901 1.00000
  Sb4 Sb 0.77583 0.87498 0.25807 1.00000
  Sb5 Sb 0.12502 0.22417 0.74193 1.00000
  Sb6 Sb 0.28127 0.87654 0.25856 1.00000
  Sb7 Sb 0.96095 0.36556 0.41552 1.00000
  Sb8 Sb 0.63336 0.53443 0.09099 1.00000
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