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PuTi5Bi6

Alexandria ALEX

Alex-ID: agm003675271 · 空间群: C2/m (#12)

基础信息

化学式
PuTi5Bi6
Alex-ID
agm003675271
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
303.03
ų
晶胞参数 a
7.2534
Å
晶胞参数 b
7.1693
Å
晶胞参数 c
7.1097
Å
α 角
59.72
°
β 角
80.86
°
γ 角
71.64
°

组成

元素组成(原子分数)
组成信息
化学式
PuTi5Bi6
Pu
1.00 · 8.3%
Ti
5.00 · 41.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2003
eV/atom
形成能
-0.0226
eV/atom
校正后总能量
-77.3633
eV
原始总能量
-77.3633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
18.6051
总磁矩
8.7015
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Ti2Bi Pu3TiBi5 Ti8Bi9

计算时间

2022-04-10 05:20:08.300608

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: agm003675271).

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 agm003675271
data_agm003675271
_cell_length_a     7.25342
_cell_length_b     7.16934
_cell_length_c     7.10971
_cell_angle_alpha  59.72219
_cell_angle_beta   80.86057
_cell_angle_gamma  71.63720
_cell_volume       303.02962
_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
  Ti1 Ti 0.50000 0.12898 0.74203 1.00000
  Ti2 Ti 0.00000 0.31228 0.37543 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.68772 0.62457 1.00000
  Ti5 Ti 0.50000 0.87102 0.25797 1.00000
  Bi1 Bi 0.72106 0.09512 0.35842 1.00000
  Bi2 Bi 0.27894 0.54647 0.35842 1.00000
  Bi3 Bi 0.22700 0.29448 0.00000 1.00000
  Bi4 Bi 0.77300 0.70552 1.00000 1.00000
  Bi5 Bi 0.72106 0.45353 0.64158 1.00000
  Bi6 Bi 0.27894 0.90488 0.64158 1.00000
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