Na5Pr3Hf6Ta2O24

Alexandria ALEX

Alex-ID: agm010618042 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na5Pr3Hf6Ta2O24

Alex-ID

agm010618042

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

521.32

Å³

晶胞参数 a

5.6248

晶胞参数 b

5.7561

晶胞参数 c

16.1017

α 角

90.05

β 角

90.04

γ 角

90.10

组成

元素组成（原子分数）

组成信息

化学式

Na5Pr3Hf6Ta2O24

5.00 · 12.5%

3.00 · 7.5%

6.00 · 15.0%

2.00 · 5.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0174

eV/atom

形成能

-3.5281

eV/atom

校正后总能量

-364.4933

原始总能量

-347.6383

电子结构

间接带隙

3.6213

直接带隙

3.6213

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5D6E24_10_spg1

分解产物

NaTaO3 NaPrHf2O6

计算时间

2024-08-24 23:58:38.715704

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: agm010618042).

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 agm010618042
data_agm010618042
_cell_length_a     5.62481
_cell_length_b     5.75611
_cell_length_c     16.10168
_cell_angle_alpha  90.05308
_cell_angle_beta   90.03641
_cell_angle_gamma  90.10287
_cell_volume       521.32332
_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 0.49602 0.02058 0.87495 1.00000
  Na2 Na 0.50221 0.00173 0.37530 1.00000
  Na3 Na 0.99342 0.47622 0.62048 1.00000
  Na4 Na 0.99712 0.47777 0.12941 1.00000
  Na5 Na 0.00849 0.52286 0.37481 1.00000
  Pr1 Pr 0.01125 0.55749 0.87511 1.00000
  Pr2 Pr 0.50854 0.94616 0.62199 1.00000
  Pr3 Pr 0.51159 0.94778 0.12830 1.00000
  Hf1 Hf 0.99963 0.01040 0.00102 1.00000
  Hf2 Hf 0.99878 0.01046 0.74904 1.00000
  Hf3 Hf 0.00390 0.99844 0.49718 1.00000
  Hf4 Hf 0.50055 0.49086 0.74862 1.00000
  Hf5 Hf 0.50199 0.49009 0.25322 1.00000
  Hf6 Hf 0.50105 0.49166 0.00143 1.00000
  Ta1 Ta 0.00747 0.00060 0.25430 1.00000
  Ta2 Ta 0.49722 0.49042 0.49583 1.00000
  O1 O 0.09212 0.02446 0.62352 1.00000
  O2 O 0.08986 0.02177 0.12807 1.00000
  O3 O 0.28470 0.78641 0.76887 1.00000
  O4 O 0.29727 0.78639 0.48535 1.00000
  O5 O 0.28752 0.79594 0.26455 1.00000
  O6 O 0.28544 0.78755 0.98044 1.00000
  O7 O 0.76947 0.72667 0.52332 1.00000
  O8 O 0.78331 0.71500 0.72791 1.00000
  O9 O 0.78099 0.73501 0.22673 1.00000
  O10 O 0.78500 0.71506 0.02173 1.00000
  O11 O 0.59746 0.47450 0.87466 1.00000
  O12 O 0.58423 0.49342 0.37855 1.00000
  O13 O 0.42571 0.52628 0.12713 1.00000
  O14 O 0.42575 0.52248 0.62123 1.00000
  O15 O 0.19223 0.30597 0.97569 1.00000
  O16 O 0.19195 0.30593 0.77477 1.00000
  O17 O 0.21977 0.29425 0.47947 1.00000
  O18 O 0.20920 0.28120 0.27020 1.00000
  O19 O 0.70509 0.21759 0.52161 1.00000
  O20 O 0.69210 0.19637 0.72307 1.00000
  O21 O 0.71705 0.20642 0.22855 1.00000
  O22 O 0.69284 0.19646 0.02672 1.00000
  O23 O 0.92143 0.97254 0.87518 1.00000
  O24 O 0.93030 0.97883 0.37170 1.00000

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