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PuTi3Nb4

Alexandria ALEX

Alex-ID: agm048636618 · 空间群: P2_1/m (#11)

基础信息

化学式
PuTi3Nb4
Alex-ID
agm048636618
元素数
3
位点数
16
空间群
P2_1/m (#11)
晶系
monoclinic
体积
289.22
ų
晶胞参数 a
9.3723
Å
晶胞参数 b
5.7381
Å
晶胞参数 c
5.7289
Å
α 角
69.84
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PuTi3Nb4
Pu
2.00 · 12.5%
Ti
6.00 · 37.5%
Nb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0799
eV/atom
形成能
0.0696
eV/atom
校正后总能量
-155.4781
eV
原始总能量
-155.4781
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
23.2100
总磁矩
8.6179
μB

其他信息

原型 ID

AB3C4_2194_spg11

分解产物

TiNb7 Pu Ti

计算时间

2024-10-15 14:44:54.461031

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: agm048636618).

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 agm048636618
data_agm048636618
_cell_length_a     9.37227
_cell_length_b     5.73814
_cell_length_c     5.72892
_cell_angle_alpha  69.84118
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.22375
_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 0.98746 0.25282 0.74012 1.00000
  Pu2 Pu 0.48746 0.74718 0.25988 1.00000
  Ti1 Ti 0.98747 0.73721 0.26705 1.00000
  Ti2 Ti 0.73751 0.00002 0.00023 1.00000
  Ti3 Ti 0.73746 0.00010 0.50018 1.00000
  Ti4 Ti 0.48747 0.26279 0.73295 1.00000
  Ti5 Ti 0.23746 0.99990 0.49982 1.00000
  Ti6 Ti 0.23751 0.99998 0.99977 1.00000
  Nb1 Nb 0.98747 0.77610 0.76025 1.00000
  Nb2 Nb 0.98746 0.24263 0.21996 1.00000
  Nb3 Nb 0.73747 0.50003 0.00012 1.00000
  Nb4 Nb 0.73744 0.50011 0.50008 1.00000
  Nb5 Nb 0.48746 0.75737 0.78004 1.00000
  Nb6 Nb 0.48747 0.22390 0.23975 1.00000
  Nb7 Nb 0.23744 0.49989 0.49992 1.00000
  Nb8 Nb 0.23747 0.49997 0.99988 1.00000
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