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PuTlPO5

Alexandria ALEX

Alex-ID: agm005066211 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
PuTlPO5
Alex-ID
agm005066211
元素数
4
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
259.34
ų
晶胞参数 a
6.1513
Å
晶胞参数 b
6.1513
Å
晶胞参数 c
7.9411
Å
α 角
105.33
°
β 角
105.33
°
γ 角
106.07
°

组成

元素组成（原子分数）
组成信息
化学式
PuTlPO5
Pu
2.00 · 12.5%
Tl
2.00 · 12.5%
P
2.00 · 12.5%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
-2.7462
eV/atom
校正后总能量
-137.7375
eV
原始总能量
-130.7146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
9.4835
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD5_28_spg15

分解产物

Pu2P2O9 PuO2 Tl3PO4

计算时间

2022-07-13 03:42:56.112440

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: agm005066211).

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 agm005066211
data_agm005066211
_cell_length_a     6.15125
_cell_length_b     6.15125
_cell_length_c     7.94107
_cell_angle_alpha  105.32794
_cell_angle_beta   105.32794
_cell_angle_gamma  106.06880
_cell_volume       259.33993
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33563 0.66437 0.25000 1.00000
  Tl2 Tl 0.66437 0.33563 0.75000 1.00000
  P1 P 0.68868 0.31132 0.25000 1.00000
  P2 P 0.31132 0.68868 0.75000 1.00000
  O1 O 0.06293 0.93707 0.25000 1.00000
  O2 O 0.93707 0.06293 0.75000 1.00000
  O3 O 0.85349 0.29094 0.13036 1.00000
  O4 O 0.14651 0.70906 0.86964 1.00000
  O5 O 0.70906 0.14651 0.36964 1.00000
  O6 O 0.29094 0.85349 0.63036 1.00000
  O7 O 0.77171 0.58076 0.38036 1.00000
  O8 O 0.22829 0.41924 0.61964 1.00000
  O9 O 0.41924 0.22829 0.11964 1.00000
  O10 O 0.58076 0.77171 0.88036 1.00000
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