Na3HfU(TeO6)2

Alexandria ALEX

Alex-ID: agm011250481 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na3HfU(TeO6)2

Alex-ID

agm011250481

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

250.54

Å³

晶胞参数 a

5.5746

晶胞参数 b

5.6499

晶胞参数 c

7.9552

α 角

89.38

β 角

89.98

γ 角

89.86

组成

元素组成（原子分数）

组成信息

化学式

Na3HfU(TeO6)2

3.00 · 15.8%

1.00 · 5.3%

2.00 · 10.5%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0715

eV/atom

形成能

-2.4826

eV/atom

校正后总能量

-138.1491

原始总能量

-129.7217

电子结构

间接带隙

0.2349

直接带隙

0.2370

费米能级态密度

3.2035

总磁矩

1.0044

μB

其他信息

原型 ID

ABC2D3E12_12_spg1

分解产物

Na2HfTeO6 HfTe3O8 Na2UTeO7 HfO2

计算时间

2024-04-23 00:31:36.717590

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: agm011250481).

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 agm011250481
data_agm011250481
_cell_length_a     5.57462
_cell_length_b     5.64990
_cell_length_c     7.95518
_cell_angle_alpha  89.38252
_cell_angle_beta   89.98448
_cell_angle_gamma  89.85912
_cell_volume       250.54120
_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 0.50416 0.97639 0.27127 1.00000
  Na2 Na 0.00114 0.48694 0.26835 1.00000
  Na3 Na 0.00339 0.52354 0.73319 1.00000
  Hf1 Hf 0.49948 0.49877 0.50788 1.00000
  U1 U 0.00095 0.00460 0.99539 1.00000
  Te1 Te 0.50068 0.50263 0.00115 1.00000
  Te2 Te 0.99881 0.00235 0.49961 1.00000
  O1 O 0.25568 0.77431 0.52778 1.00000
  O2 O 0.43233 0.51769 0.24121 1.00000
  O3 O 0.21072 0.27080 0.52900 1.00000
  O4 O 0.07452 0.01524 0.25895 1.00000
  O5 O 0.20778 0.32164 0.96584 1.00000
  O6 O 0.68953 0.21840 0.04470 1.00000
  O7 O 0.30862 0.78744 0.96866 1.00000
  O8 O 0.93024 0.98926 0.73709 1.00000
  O9 O 0.78818 0.69247 0.03864 1.00000
  O10 O 0.57304 0.49147 0.76278 1.00000
  O11 O 0.78055 0.73973 0.46120 1.00000
  O12 O 0.74019 0.22670 0.45750 1.00000

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