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Pu4GeTe2P

Alexandria ALEX

Alex-ID: agm004853751 · 空间群: P2/m (#10)

基础信息

化学式
Pu4GeTe2P
Alex-ID
agm004853751
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
218.12
ų
晶胞参数 a
4.2297
Å
晶胞参数 b
7.4407
Å
晶胞参数 c
7.3416
Å
α 角
70.74
°
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
Pu4GeTe2P
Pu
4.00 · 50.0%
Ge
1.00 · 12.5%
Te
2.00 · 25.0%
P
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-0.8655
eV/atom
校正后总能量
-80.5620
eV
原始总能量
-80.5620
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
44.2983
总磁矩
-0.0528
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

PuGe Pu2TeP PuTe

计算时间

2022-07-19 09:10:10.010411

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: agm004853751).

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 agm004853751
data_agm004853751
_cell_length_a     4.22968
_cell_length_b     7.44068
_cell_length_c     7.34158
_cell_angle_alpha  70.73660
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       218.11550
_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 0.72490 0.75142 1.00000
  Pu2 Pu 1.00000 0.27510 0.24857 1.00000
  Pu3 Pu 0.50000 0.71815 0.26543 1.00000
  Pu4 Pu 0.50000 0.28185 0.73456 1.00000
  Ge1 Ge 0.50000 0.50000 1.00000 1.00000
  Te1 Te 0.00000 0.00000 1.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  P1 P 0.00000 0.49999 0.50000 1.00000
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