NaZrU(PO4)3

Alexandria ALEX

Alex-ID: agm010936613 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

NaZrU(PO4)3

Alex-ID

agm010936613

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

563.60

Å³

晶胞参数 a

9.4273

晶胞参数 b

9.4273

晶胞参数 c

9.4273

α 角

57.88

β 角

57.88

γ 角

57.88

组成

元素组成（原子分数）

组成信息

化学式

NaZrU(PO4)3

2.00 · 5.6%

6.00 · 16.7%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0140

eV/atom

形成能

-3.1154

eV/atom

校正后总能量

-305.9215

原始总能量

-289.0666

电子结构

间接带隙

0.0001

直接带隙

0.0007

费米能级态密度

13.7420

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3E12_11_spg161

分解产物

Na4P2O7 U2(PO4)3 NaZr2(PO4)3 UO2 P

计算时间

2025-01-26 21:44:39

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: agm010936613).

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 agm010936613
data_agm010936613
_cell_length_a     9.42726
_cell_length_b     9.42726
_cell_length_c     9.42726
_cell_angle_alpha  57.87953
_cell_angle_beta   57.87953
_cell_angle_gamma  57.87953
_cell_volume       563.60132
_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
  Na1 Na 0.50405 0.50405 0.50405 1.00000
  Na2 Na 0.00405 0.00405 0.00405 1.00000
  Zr1 Zr 0.64677 0.64677 0.64677 1.00000
  Zr2 Zr 0.14677 0.14677 0.14677 1.00000
  U1 U 0.35592 0.35592 0.35592 1.00000
  U2 U 0.85592 0.85592 0.85592 1.00000
  P1 P 0.03368 0.44925 0.76460 1.00000
  P2 P 0.76460 0.03368 0.44925 1.00000
  P3 P 0.44925 0.76460 0.03368 1.00000
  P4 P 0.26460 0.94925 0.53368 1.00000
  P5 P 0.53368 0.26460 0.94925 1.00000
  P6 P 0.94925 0.53368 0.26460 1.00000
  O1 O 0.77691 0.54838 0.43099 1.00000
  O2 O 0.43099 0.77691 0.54838 1.00000
  O3 O 0.54838 0.43099 0.77691 1.00000
  O4 O 0.93099 0.04838 0.27691 1.00000
  O5 O 0.27691 0.93099 0.04838 1.00000
  O6 O 0.04838 0.27691 0.93099 1.00000
  O7 O 0.21227 0.42300 0.60653 1.00000
  O8 O 0.60653 0.21227 0.42300 1.00000
  O9 O 0.42300 0.60653 0.21227 1.00000
  O10 O 0.10653 0.92300 0.71227 1.00000
  O11 O 0.71227 0.10653 0.92300 1.00000
  O12 O 0.92300 0.71227 0.10653 1.00000
  O13 O 0.87520 0.49330 0.71910 1.00000
  O14 O 0.71910 0.87520 0.49330 1.00000
  O15 O 0.49330 0.71910 0.87520 1.00000
  O16 O 0.21910 0.99330 0.37520 1.00000
  O17 O 0.37520 0.21910 0.99330 1.00000
  O18 O 0.99330 0.37520 0.21910 1.00000
  O19 O 0.10440 0.50322 0.30355 1.00000
  O20 O 0.30355 0.10440 0.50322 1.00000
  O21 O 0.50322 0.30355 0.10440 1.00000
  O22 O 0.80355 0.00322 0.60440 1.00000
  O23 O 0.60440 0.80355 0.00322 1.00000
  O24 O 0.00322 0.60440 0.80355 1.00000

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