ZrNb3(AsO4)6

Alexandria ALEX

Alex-ID: agm021010087 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

ZrNb3(AsO4)6

Alex-ID

agm021010087

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

567.73

Å³

晶胞参数 a

9.4909

晶胞参数 b

9.4909

晶胞参数 c

9.4909

α 角

57.36

β 角

57.36

γ 角

57.36

组成

元素组成（原子分数）

组成信息

化学式

ZrNb3(AsO4)6

1.00 · 2.9%

3.00 · 8.8%

6.00 · 17.6%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0343

eV/atom

形成能

-2.2514

eV/atom

校正后总能量

-262.1990

原始总能量

-245.3440

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.5011

总磁矩

1.1825

μB

其他信息

原型 ID

AB3C6D24_0_spg146

分解产物

ZrNb(AsO4)3 NbAsO5 AsO2

计算时间

2024-09-06 02:55:49.353644

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: agm021010087).

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 agm021010087
data_agm021010087
_cell_length_a     9.49095
_cell_length_b     9.49095
_cell_length_c     9.49095
_cell_angle_alpha  57.35569
_cell_angle_beta   57.35569
_cell_angle_gamma  57.35569
_cell_volume       567.73099
_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
  Zr1 Zr 0.85770 0.85770 0.85770 1.00000
  Nb1 Nb 0.14297 0.14297 0.14297 1.00000
  Nb2 Nb 0.35915 0.35915 0.35915 1.00000
  Nb3 Nb 0.64139 0.64139 0.64139 1.00000
  As1 As 0.46909 0.74919 0.03347 1.00000
  As2 As 0.74919 0.03347 0.46909 1.00000
  As3 As 0.03347 0.46909 0.74919 1.00000
  As4 As 0.96808 0.52039 0.25806 1.00000
  As5 As 0.25806 0.96808 0.52039 1.00000
  As6 As 0.52039 0.25806 0.96808 1.00000
  O1 O 0.49225 0.30954 0.13149 1.00000
  O2 O 0.13149 0.49225 0.30954 1.00000
  O3 O 0.30657 0.95749 0.02336 1.00000
  O4 O 0.30954 0.13149 0.49225 1.00000
  O5 O 0.39889 0.59159 0.23451 1.00000
  O6 O 0.66414 0.73400 0.01503 1.00000
  O7 O 0.95749 0.02336 0.30657 1.00000
  O8 O 0.59159 0.23451 0.39889 1.00000
  O9 O 0.23451 0.39889 0.59159 1.00000
  O10 O 0.98895 0.32118 0.27469 1.00000
  O11 O 0.97167 0.68622 0.05636 1.00000
  O12 O 0.27469 0.98895 0.32118 1.00000
  O13 O 0.73400 0.01503 0.66414 1.00000
  O14 O 0.02336 0.30657 0.95749 1.00000
  O15 O 0.01503 0.66414 0.73400 1.00000
  O16 O 0.76880 0.58470 0.41991 1.00000
  O17 O 0.41991 0.76880 0.58470 1.00000
  O18 O 0.05636 0.97167 0.68622 1.00000
  O19 O 0.32118 0.27469 0.98895 1.00000
  O20 O 0.58470 0.41991 0.76880 1.00000
  O21 O 0.70588 0.86235 0.49990 1.00000
  O22 O 0.68622 0.05636 0.97167 1.00000
  O23 O 0.86235 0.49990 0.70588 1.00000
  O24 O 0.49990 0.70588 0.86235 1.00000

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