Pu(NiSb)4

Alexandria ALEX

Alex-ID: agm006041260 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Pu(NiSb)4

Alex-ID

agm006041260

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

349.63

Å³

晶胞参数 a

6.5198

晶胞参数 b

6.5198

晶胞参数 c

8.2250

α 角

90.00

β 角

90.00

γ 角

90.02

组成

元素组成（原子分数）

组成信息

化学式

Pu(NiSb)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1629

eV/atom

形成能

-0.1984

eV/atom

校正后总能量

-111.4858

原始总能量

-111.4858

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

31.7569

总磁矩

-11.5739

μB

其他信息

原型 ID

AB4C4_61_spg137

分解产物

Pu3Ni6Sb5 Pu3Ni3Sb4 NiSb

计算时间

2023-08-10 23:58:24.321926

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: agm006041260).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006041260
data_agm006041260
_cell_length_a     6.51980
_cell_length_b     6.51980
_cell_length_c     8.22500
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00001
_cell_angle_gamma  90.01627
_cell_volume       349.62695
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.19196 0.50004 0.85717 1.00000
  Ni2 Ni 0.80804 0.49996 0.85717 1.00000
  Ni3 Ni 0.49996 0.80804 0.14283 1.00000
  Ni4 Ni 0.50004 0.19196 0.14283 1.00000
  Ni5 Ni 0.00004 0.69196 0.35717 1.00000
  Ni6 Ni 0.99996 0.30804 0.35717 1.00000
  Ni7 Ni 0.30804 0.99996 0.64283 1.00000
  Ni8 Ni 0.69196 0.00004 0.64283 1.00000
  Sb1 Sb 0.50006 0.75270 0.83956 1.00000
  Sb2 Sb 0.49994 0.24730 0.83956 1.00000
  Sb3 Sb 0.75270 0.50006 0.16044 1.00000
  Sb4 Sb 0.24730 0.49994 0.16044 1.00000
  Sb5 Sb 0.25270 0.00006 0.33956 1.00000
  Sb6 Sb 0.74730 0.99994 0.33956 1.00000
  Sb7 Sb 0.00006 0.25270 0.66044 1.00000
  Sb8 Sb 0.99994 0.74730 0.66044 1.00000

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