NaHfU(PO4)3

Alexandria ALEX

Alex-ID: agm010957010 · 空间群: R3c (#161)

Alexandria Database API

基础信息

化学式

NaHfU(PO4)3

Alex-ID

agm010957010

元素数

位点数

空间群

R3c (#161)

晶系

trigonal

体积

556.97

Å³

晶胞参数 a

9.3875

晶胞参数 b

9.3875

晶胞参数 c

9.3875

α 角

57.91

β 角

57.91

γ 角

57.91

组成

元素组成（原子分数）

组成信息

化学式

NaHfU(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

0.0201

eV/atom

形成能

-3.1510

eV/atom

校正后总能量

-310.0146

原始总能量

-293.1597

电子结构

间接带隙

0.0047

直接带隙

0.0047

费米能级态密度

13.2684

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD3E12_0_spg161

分解产物

Na4P2O7 NaHf2(PO4)3 U2(PO4)3 UO2 P

计算时间

2024-12-08 22:19:59

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: agm010957010).

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 agm010957010
data_agm010957010
_cell_length_a     9.38747
_cell_length_b     9.38747
_cell_length_c     9.38747
_cell_angle_alpha  57.91474
_cell_angle_beta   57.91474
_cell_angle_gamma  57.91474
_cell_volume       556.97174
_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 0.49555 0.49555 0.49555 1.00000
  Na2 Na 0.99555 0.99555 0.99555 1.00000
  Hf1 Hf 0.35332 0.35332 0.35332 1.00000
  Hf2 Hf 0.85332 0.85332 0.85332 1.00000
  U1 U 0.64352 0.64352 0.64352 1.00000
  U2 U 0.14352 0.14352 0.14352 1.00000
  P1 P 0.55159 0.96992 0.23199 1.00000
  P2 P 0.96992 0.23199 0.55159 1.00000
  P3 P 0.23199 0.55159 0.96992 1.00000
  P4 P 0.05159 0.73199 0.46992 1.00000
  P5 P 0.73199 0.46992 0.05159 1.00000
  P6 P 0.46992 0.05159 0.73199 1.00000
  O1 O 0.45517 0.22298 0.56342 1.00000
  O2 O 0.22298 0.56342 0.45517 1.00000
  O3 O 0.56342 0.45517 0.22298 1.00000
  O4 O 0.95517 0.06342 0.72298 1.00000
  O5 O 0.06342 0.72298 0.95517 1.00000
  O6 O 0.72298 0.95517 0.06342 1.00000
  O7 O 0.57990 0.79056 0.38988 1.00000
  O8 O 0.79056 0.38988 0.57990 1.00000
  O9 O 0.38988 0.57990 0.79056 1.00000
  O10 O 0.07990 0.88988 0.29056 1.00000
  O11 O 0.88988 0.29056 0.07990 1.00000
  O12 O 0.29056 0.07990 0.88988 1.00000
  O13 O 0.50758 0.12981 0.27648 1.00000
  O14 O 0.12981 0.27648 0.50758 1.00000
  O15 O 0.27648 0.50758 0.12981 1.00000
  O16 O 0.00758 0.77648 0.62981 1.00000
  O17 O 0.77648 0.62981 0.00758 1.00000
  O18 O 0.62981 0.00758 0.77648 1.00000
  O19 O 0.49843 0.89533 0.69540 1.00000
  O20 O 0.89533 0.69540 0.49843 1.00000
  O21 O 0.69540 0.49843 0.89533 1.00000
  O22 O 0.99843 0.19540 0.39533 1.00000
  O23 O 0.19540 0.39533 0.99843 1.00000
  O24 O 0.39533 0.99843 0.19540 1.00000

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