PuNb(PO4)3

Alexandria ALEX

Alex-ID: agm085061908 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

PuNb(PO4)3

Alex-ID

agm085061908

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

547.38

Å³

晶胞参数 a

9.4334

晶胞参数 b

9.4334

晶胞参数 c

9.4334

α 角

56.63

β 角

56.63

γ 角

56.63

组成

元素组成（原子分数）

组成信息

化学式

PuNb(PO4)3

2.00 · 5.9%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-2.9587

eV/atom

校正后总能量

-300.8558

原始总能量

-284.0009

电子结构

间接带隙

0.3611

直接带隙

0.3611

费米能级态密度

2.6880

总磁矩

8.0000

μB

其他信息

原型 ID

ABC3D12_0_spg161

分解产物

PuP2O7 NbPO5

计算时间

2025-02-28 19:52:21

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: agm085061908).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm085061908
data_agm085061908
_cell_length_a     9.43342
_cell_length_b     9.43342
_cell_length_c     9.43342
_cell_angle_alpha  56.62910
_cell_angle_beta   56.62910
_cell_angle_gamma  56.62910
_cell_volume       547.37782
_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 0.46557 0.46557 0.46557 1.00000
  Pu2 Pu 0.96557 0.96557 0.96557 1.00000
  Nb1 Nb 0.17557 0.17557 0.17557 1.00000
  Nb2 Nb 0.67557 0.67557 0.67557 1.00000
  P1 P 0.30459 0.54879 0.86644 1.00000
  P2 P 0.54879 0.86644 0.30459 1.00000
  P3 P 0.86644 0.30459 0.54879 1.00000
  P4 P 0.80459 0.36644 0.04879 1.00000
  P5 P 0.04879 0.80459 0.36644 1.00000
  P6 P 0.36644 0.04879 0.80459 1.00000
  O1 O 0.31595 0.55560 0.69496 1.00000
  O2 O 0.55560 0.69496 0.31595 1.00000
  O3 O 0.69496 0.31595 0.55560 1.00000
  O4 O 0.81595 0.19496 0.05560 1.00000
  O5 O 0.05560 0.81595 0.19496 1.00000
  O6 O 0.19496 0.05560 0.81595 1.00000
  O7 O 0.06331 0.97943 0.33108 1.00000
  O8 O 0.97943 0.33108 0.06331 1.00000
  O9 O 0.33108 0.06331 0.97943 1.00000
  O10 O 0.56331 0.83108 0.47943 1.00000
  O11 O 0.47943 0.56331 0.83108 1.00000
  O12 O 0.83108 0.47943 0.56331 1.00000
  O13 O 0.63347 0.42798 0.19951 1.00000
  O14 O 0.42798 0.19951 0.63347 1.00000
  O15 O 0.19951 0.63347 0.42798 1.00000
  O16 O 0.13347 0.69951 0.92798 1.00000
  O17 O 0.92798 0.13347 0.69951 1.00000
  O18 O 0.69951 0.92798 0.13347 1.00000
  O19 O 0.86138 0.79169 0.51923 1.00000
  O20 O 0.79169 0.51923 0.86138 1.00000
  O21 O 0.51923 0.86138 0.79169 1.00000
  O22 O 0.36138 0.01923 0.29169 1.00000
  O23 O 0.29169 0.36138 0.01923 1.00000
  O24 O 0.01923 0.29169 0.36138 1.00000

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