导航

HEAS Data Platform · 材料科学计算数据库

Pu2Tc3Ge4

Alexandria ALEX

Alex-ID: agm034246223 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Pu2Tc3Ge4
Alex-ID
agm034246223
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
315.35
ų
晶胞参数 a
6.8890
Å
晶胞参数 b
6.9283
Å
晶胞参数 c
7.0612
Å
α 角
69.34
°
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
Pu2Tc3Ge4
Pu
4.00 · 22.2%
Tc
6.00 · 33.3%
Ge
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.3756
eV/atom
校正后总能量
-163.2236
eV
原始总能量
-163.2236
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
39.0792
总磁矩
19.4837
μB

其他信息

原型 ID

A2B3C4_99_spg14

分解产物

Pu2Tc3Ge4

计算时间

2024-11-09 21:22:53.231199

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: agm034246223).

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 agm034246223
data_agm034246223
_cell_length_a     6.88897
_cell_length_b     6.92833
_cell_length_c     7.06118
_cell_angle_alpha  69.34067
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.35150
_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 0.34160 0.31822 0.04332 1.00000
  Pu2 Pu 0.84160 0.68178 0.45668 1.00000
  Pu3 Pu 0.65840 0.68178 0.95668 1.00000
  Pu4 Pu 0.15840 0.31822 0.54332 1.00000
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Tc3 Tc 0.85556 0.25406 0.25928 1.00000
  Tc4 Tc 0.35556 0.74594 0.24072 1.00000
  Tc5 Tc 0.14444 0.74594 0.74072 1.00000
  Tc6 Tc 0.64444 0.25406 0.75928 1.00000
  Ge1 Ge 0.55565 0.39422 0.37465 1.00000
  Ge2 Ge 0.05565 0.60578 0.12535 1.00000
  Ge3 Ge 0.44435 0.60578 0.62535 1.00000
  Ge4 Ge 0.94435 0.39422 0.87465 1.00000
  Ge5 Ge 0.15001 0.99271 0.35898 1.00000
  Ge6 Ge 0.65001 0.00729 0.14102 1.00000
  Ge7 Ge 0.84999 0.00729 0.64102 1.00000
  Ge8 Ge 0.34999 0.99271 0.85898 1.00000
获取直接链接